GENERAL INFO

Title: /7H2O/7H2O-solo/gas CONF38
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496254
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: -535.322271218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5504 -0.6105 0.2384 2.6332

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.6647 -42.8766 -43.0323 11.9134 2.5367 -9.6887

JOB |

Energies

Energy Value Units
SCF Done: -535.322271218 Eh
Zero-point correction 0.176741 Eh
Thermal correction to Energy 0.193307 Eh
Thermal correction to Enthalpy 0.194251 Eh
Thermal correction to Gibbs Free Energy 0.134465 Eh
Sum of electronic and zero-point Energies -535.145530 Eh
Sum of electronic and thermal Energies -535.128964 Eh
Sum of electronic and thermal Enthalpies -535.128020 Eh
Sum of electronic and thermal Free Energies -535.187806 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5504 -0.6105 0.2384 2.6332

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.6647 -42.8766 -43.0323 11.9134 2.5367 -9.6887

JOB |

Energies

Energy Value Units
SCF Done: -535.322271218 Eh

Energy Value Units
HF -535.3222712 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5504 -0.6105 0.2384 2.6332

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.6647 -42.8766 -43.0323 11.9134 2.5367 -9.6887

JOB |

Energies

Energy Value Units
SCF Done: -535.322271218 Eh

Energy Value Units
HF -535.3222712 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5504 -0.6105 0.2384 2.6332

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.6647 -42.8766 -43.0323 11.9134 2.5367 -9.6887

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -535.344685307 Eh

Energy Value Units
HF -535.3446853 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4172 -0.5943 0.2307 2.4998

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.8526 -42.5154 -42.7647 11.2979 2.3485 -9.1854

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