GENERAL INFO

Title: /7H2O/7H2O-solo/gas CONF50
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496280
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: -535.322652366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0752 0.0753 0.9897 4.1943

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.8151 -39.9048 -47.4704 -2.2455 0.1904 7.2759

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Energies

Energy Value Units
SCF Done: -535.322652366 Eh
Zero-point correction 0.175908 Eh
Thermal correction to Energy 0.192876 Eh
Thermal correction to Enthalpy 0.193820 Eh
Thermal correction to Gibbs Free Energy 0.132479 Eh
Sum of electronic and zero-point Energies -535.146744 Eh
Sum of electronic and thermal Energies -535.129776 Eh
Sum of electronic and thermal Enthalpies -535.128832 Eh
Sum of electronic and thermal Free Energies -535.190174 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0752 0.0753 0.9897 4.1943

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.8151 -39.9048 -47.4704 -2.2455 0.1904 7.2759

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Energies

Energy Value Units
SCF Done: -535.322652366 Eh

Energy Value Units
HF -535.3226524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0752 0.0753 0.9897 4.1943

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.8151 -39.9048 -47.4704 -2.2455 0.1904 7.2759

JOB |

Energies

Energy Value Units
SCF Done: -535.322652366 Eh

Energy Value Units
HF -535.3226524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0752 0.0753 0.9897 4.1943

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.8151 -39.9048 -47.4704 -2.2455 0.1904 7.2759

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -535.344688574 Eh

Energy Value Units
HF -535.3446886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8338 0.0830 0.9120 3.9417

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.5244 -39.7777 -46.9534 -2.0944 0.2807 6.9669

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