GENERAL INFO

Title: /7H2O/7H2O-solo/gas CONF16
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496192
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: -535.322551395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3799 -1.4281 1.3819 2.0232

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.7066 -39.1910 -57.6066 -1.3561 -0.2371 4.0398

JOB |

Energies

Energy Value Units
SCF Done: -535.322551395 Eh
Zero-point correction 0.176788 Eh
Thermal correction to Energy 0.193484 Eh
Thermal correction to Enthalpy 0.194428 Eh
Thermal correction to Gibbs Free Energy 0.134649 Eh
Sum of electronic and zero-point Energies -535.145763 Eh
Sum of electronic and thermal Energies -535.129067 Eh
Sum of electronic and thermal Enthalpies -535.128123 Eh
Sum of electronic and thermal Free Energies -535.187903 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3799 -1.4281 1.3819 2.0232

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.7066 -39.1910 -57.6066 -1.3561 -0.2371 4.0398

JOB |

Energies

Energy Value Units
SCF Done: -535.322551395 Eh

Energy Value Units
HF -535.3225514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3799 -1.4281 1.3819 2.0232

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.7066 -39.1910 -57.6066 -1.3561 -0.2371 4.0398

JOB |

Energies

Energy Value Units
SCF Done: -535.322551395 Eh

Energy Value Units
HF -535.3225514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3799 -1.4281 1.3819 2.0232

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.7066 -39.1910 -57.6066 -1.3561 -0.2371 4.0398

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -535.344653855 Eh

Energy Value Units
HF -535.3446539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3872 -1.3206 1.2741 1.8755

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.9923 -39.0901 -56.6605 -1.2198 -0.1861 3.8282

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