GENERAL INFO

Title: /7H2O/7H2O-solo/gas CONF9
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496358
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H14O7
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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -535.322512722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 2.5406 0.0015 2.5406

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.5265 -47.2900 -36.0994 -0.0034 6.7808 -0.0006

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Energies

Energy Value Units
SCF Done: -535.322512722 Eh
Zero-point correction 0.176821 Eh
Thermal correction to Energy 0.193530 Eh
Thermal correction to Enthalpy 0.194474 Eh
Thermal correction to Gibbs Free Energy 0.134793 Eh
Sum of electronic and zero-point Energies -535.145692 Eh
Sum of electronic and thermal Energies -535.128982 Eh
Sum of electronic and thermal Enthalpies -535.128038 Eh
Sum of electronic and thermal Free Energies -535.187720 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 2.5406 0.0015 2.5406

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.5265 -47.2900 -36.0994 -0.0034 6.7808 -0.0006

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Energies

Energy Value Units
SCF Done: -535.322512722 Eh

Energy Value Units
HF -535.3225127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 2.5406 0.0015 2.5406

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.5265 -47.2900 -36.0994 -0.0034 6.7808 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -535.322512722 Eh

Energy Value Units
HF -535.3225127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 2.5406 0.0015 2.5406

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.5265 -47.2900 -36.0994 -0.0034 6.7808 -0.0006

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -535.344991097 Eh

Energy Value Units
HF -535.3449911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 2.3303 0.0014 2.3303

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.6407 -46.9339 -36.1762 -0.0031 6.3480 -0.0006

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