GENERAL INFO

Title: /7H2O/7H2O-solo/gas CONF84
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496354
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: -535.321602610 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3879 -1.8095 -0.4356 1.9012

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.4434 -56.1633 -46.2366 -6.4432 3.3837 3.1122

JOB |

Energies

Energy Value Units
SCF Done: -535.321602610 Eh
Zero-point correction 0.176443 Eh
Thermal correction to Energy 0.193295 Eh
Thermal correction to Enthalpy 0.194240 Eh
Thermal correction to Gibbs Free Energy 0.133581 Eh
Sum of electronic and zero-point Energies -535.145160 Eh
Sum of electronic and thermal Energies -535.128307 Eh
Sum of electronic and thermal Enthalpies -535.127363 Eh
Sum of electronic and thermal Free Energies -535.188021 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3879 -1.8095 -0.4356 1.9012

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.4434 -56.1633 -46.2366 -6.4432 3.3837 3.1122

JOB |

Energies

Energy Value Units
SCF Done: -535.321602610 Eh

Energy Value Units
HF -535.3216026 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3879 -1.8095 -0.4356 1.9012

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.4434 -56.1633 -46.2366 -6.4432 3.3837 3.1122

JOB |

Energies

Energy Value Units
SCF Done: -535.321602610 Eh

Energy Value Units
HF -535.3216026 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3879 -1.8095 -0.4356 1.9012

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.4434 -56.1633 -46.2366 -6.4432 3.3837 3.1122

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -535.343035340 Eh

Energy Value Units
HF -535.3430353 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3784 -1.6962 -0.3916 1.7814

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.8736 -55.0717 -45.8025 -6.0713 3.1102 2.9510

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