H2

GENERAL INFO

Title:	H2
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/322401
Program:	Gaussian 03 AM64L-G03RevD.02
Author:	Pye, Cory
Formula:	H2
Calculation type:	Geometry optimization Minimum
Method(s):	RHF RB3LYP
Temperature	298.150 298.150 298.150 298.150 298.150 K
Pressure	1.00000 1.00000 1.00000 1.00000 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity:

0 1

Full point group


Full point group		NOp

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Energies

Energy	Value	Units
SCF Done:	-1.11538065913	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.0000	0.0000	0.0000	0.0000

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-1.8507	-1.8507	-1.4128	0.0000	0.0000	0.0000

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Energies

Energy	Value	Units
SCF Done:	-1.11538065913	Eh
Zero-point correction	0.010811	Eh
Thermal correction to Energy	0.013171	Eh
Thermal correction to Enthalpy	0.014116	Eh
Thermal correction to Gibbs Free Energy	-0.000720	Eh
Sum of electronic and zero-point Energies	-1.104570	Eh
Sum of electronic and thermal Energies	-1.102209	Eh
Sum of electronic and thermal Enthalpies	-1.101265	Eh
Sum of electronic and thermal Free Energies	-1.116100	Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.0000	0.0000	0.0000	0.0000

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-1.8507	-1.8507	-1.4128	0.0000	0.0000	0.0000

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Energies

Energy	Value	Units
SCF Done:	-1.12295983750	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.0000	0.0000	0.0000	0.0000

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-1.9942	-1.9942	-1.5704	0.0000	0.0000	0.0000

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Energies

Energy	Value	Units
SCF Done:	-1.12295983750	Eh
Zero-point correction	0.010610	Eh
Thermal correction to Energy	0.012970	Eh
Thermal correction to Enthalpy	0.013914	Eh
Thermal correction to Gibbs Free Energy	-0.000857	Eh
Sum of electronic and zero-point Energies	-1.112350	Eh
Sum of electronic and thermal Energies	-1.109990	Eh
Sum of electronic and thermal Enthalpies	-1.109045	Eh
Sum of electronic and thermal Free Energies	-1.123817	Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.0000	0.0000	0.0000	0.0000

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-1.9942	-1.9942	-1.5704	0.0000	0.0000	0.0000

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Energies

Energy	Value	Units
SCF Done:	-1.12682781824	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.0000	0.0000	0.0000	0.0000

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-2.0276	-2.0276	-1.6134	0.0000	0.0000	0.0000

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Energies

Energy	Value	Units
SCF Done:	-1.12682781824	Eh
Zero-point correction	0.010581	Eh
Thermal correction to Energy	0.012942	Eh
Thermal correction to Enthalpy	0.013886	Eh
Thermal correction to Gibbs Free Energy	-0.000873	Eh
Sum of electronic and zero-point Energies	-1.116246	Eh
Sum of electronic and thermal Energies	-1.113886	Eh
Sum of electronic and thermal Enthalpies	-1.112942	Eh
Sum of electronic and thermal Free Energies	-1.127701	Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.0000	0.0000	0.0000	0.0000

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-2.0276	-2.0276	-1.6134	0.0000	0.0000	0.0000

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Energies

Energy	Value	Units
SCF Done:	-1.12682781824	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.0000	0.0000	0.0000	0.0000

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-2.0276	-2.0276	-1.6134	0.0000	0.0000	0.0000

JOB |

Energies

Energy	Value	Units
SCF Done:	-1.12682781824	Eh
Zero-point correction	0.010581	Eh
Thermal correction to Energy	0.012942	Eh
Thermal correction to Enthalpy	0.013886	Eh
Thermal correction to Gibbs Free Energy	-0.000873	Eh
Sum of electronic and zero-point Energies	-1.116246	Eh
Sum of electronic and thermal Energies	-1.113886	Eh
Sum of electronic and thermal Enthalpies	-1.112942	Eh
Sum of electronic and thermal Free Energies	-1.127701	Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.0000	0.0000	0.0000	0.0000

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-2.0276	-2.0276	-1.6134	0.0000	0.0000	0.0000

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Energies

Energy	Value	Units
SCF Done:	-1.17548238771	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.0000	0.0000	0.0000	0.0000

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-2.0100	-2.0100	-1.5856	0.0000	0.0000	0.0000

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Energies

Energy	Value	Units
SCF Done:	-1.17548238771	Eh
Zero-point correction	0.010145	Eh
Thermal correction to Energy	0.012505	Eh
Thermal correction to Enthalpy	0.013450	Eh
Thermal correction to Gibbs Free Energy	-0.001342	Eh
Sum of electronic and zero-point Energies	-1.165338	Eh
Sum of electronic and thermal Energies	-1.162977	Eh
Sum of electronic and thermal Enthalpies	-1.162033	Eh
Sum of electronic and thermal Free Energies	-1.176825	Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.0000	0.0000	0.0000	0.0000

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-2.0100	-2.0100	-1.5856	0.0000	0.0000	0.0000

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