mcpa_CONF1_water

GENERAL INFO

Title:	mcpa_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/244867
Program:	Gaussian 16 EM64L-G16RevC.01
Author:	Pulgar Rubio, Antonio
Formula:	C9H9ClO3
Calculation type:	Geometry optimization Minimum
Method(s):	RB3LYP TD-FC - Grimme-D3
Temperature	298.150 K
Pressure	1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity:

0 1

Full point group


Full point group	C1	NOp	1

Polarizable Continuum Model (PCM)


Model:	PCM
Atomic radii	SMD-Coulomb.
Solvent	Water
	Eps= 78.355300
	Eps(inf)= 1.777849

JOB |

Energies

Energy	Value	Units
SCF Done:	-1034.48084349	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
1.8414	1.5371	0.2893	2.4160

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-96.9736	-80.7833	-78.3742	2.2391	2.5288	-1.2695

JOB |

Energies

Energy	Value	Units
SCF Done:	-1034.48084349	Eh
Zero-point correction	0.165253	Eh
Thermal correction to Energy	0.177568	Eh
Thermal correction to Enthalpy	0.178512	Eh
Thermal correction to Gibbs Free Energy	0.125143	Eh
Sum of electronic and zero-point Energies	-1034.315590	Eh
Sum of electronic and thermal Energies	-1034.303275	Eh
Sum of electronic and thermal Enthalpies	-1034.302331	Eh
Sum of electronic and thermal Free Energies	-1034.355700	Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
1.8414	1.5371	0.2893	2.4160

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-96.9736	-80.7833	-78.3742	2.2391	2.5288	-1.2695

JOB |

Energies

Energy	Value	Units
SCF Done:	-1034.48084349	Eh

Energy	Value	Units
HF	-1034.4808435	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
1.8414	1.5371	0.2893	2.4160

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-96.9737	-80.7833	-78.3742	2.2391	2.5288	-1.2695

JOB |

Energies

Energy	Value	Units
SCF Done:	-1034.48084349	Eh

Energy	Value	Units
HF	-1034.4808435	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
1.8414	1.5371	0.2893	2.4160

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-96.9737	-80.7833	-78.3742	2.2391	2.5288	-1.2695

Final Excitation Energies

no.	Type	Energy (eV)	Wavelength (nm)	Osc.	s^2	Orbitals

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Energies

Energy	Value	Units
SCF Done:	-1034.52497567	Eh

Energy	Value	Units
HF	-1034.5249757	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
1.8369	1.6920	0.3113	2.5167

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-97.3639	-80.6449	-78.0688	2.4842	2.6009	-1.2882

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