/6H2O/6Agua-solo/acidity/water CONF49

GENERAL INFO

Title:	/6H2O/6Agua-solo/acidity/water CONF49
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498917
Program:	Gaussian 16 EM64L-G16RevC.01
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H11O6
Calculation type:	Geometry optimization Minimum
Method(s):	B3LYP - Grimme-D3(BJ)
Temperature	298.150 K
Pressure	1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity:

-1 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:	-458.398727968	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-4.4128	-0.4819	-1.9510	4.8489

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-67.6145	-64.7325	-41.0540	-5.3928	-0.1917	-0.8122

JOB |

Energies

Energy	Value	Units
SCF Done:	-458.398727968	Eh
Zero-point correction	0.130692	Eh
Thermal correction to Energy	0.146058	Eh
Thermal correction to Enthalpy	0.147003	Eh
Thermal correction to Gibbs Free Energy	0.088199	Eh
Sum of electronic and zero-point Energies	-458.268036	Eh
Sum of electronic and thermal Energies	-458.252670	Eh
Sum of electronic and thermal Enthalpies	-458.251725	Eh
Sum of electronic and thermal Free Energies	-458.310529	Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-4.4128	-0.4819	-1.9510	4.8489

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-67.6145	-64.7325	-41.0540	-5.3928	-0.1917	-0.8122

JOB |

Energies

Energy	Value	Units
SCF Done:	-458.398727968	Eh

Energy	Value	Units
HF	-458.398728	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-4.4128	-0.4819	-1.9510	4.8489

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-67.6145	-64.7325	-41.0540	-5.3928	-0.1917	-0.8122

JOB |

Energies

Energy	Value	Units
SCF Done:	-458.398727968	Eh

Energy	Value	Units
HF	-458.398728	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-4.4128	-0.4819	-1.9510	4.8489

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-67.6145	-64.7325	-41.0540	-5.3928	-0.1917	-0.8122

JOB |

Energies

Energy	Value	Units
SCF Done:	-458.414772841	Eh

Energy	Value	Units
HF	-458.4147728	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-4.2860	-0.4483	-1.7958	4.6686

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-66.1899	-63.5525	-40.9538	-4.8993	-0.1765	-0.7949

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