GENERAL INFO

Title: /7H2O/7H2O-solo/gas CONF22
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496222
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: -535.323831204 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9350 1.8847 -2.5129 3.6894

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.6388 -46.2538 -49.5545 -9.5264 6.5043 8.1475

JOB |

Energies

Energy Value Units
SCF Done: -535.323831204 Eh
Zero-point correction 0.176871 Eh
Thermal correction to Energy 0.193457 Eh
Thermal correction to Enthalpy 0.194401 Eh
Thermal correction to Gibbs Free Energy 0.134840 Eh
Sum of electronic and zero-point Energies -535.146960 Eh
Sum of electronic and thermal Energies -535.130375 Eh
Sum of electronic and thermal Enthalpies -535.129430 Eh
Sum of electronic and thermal Free Energies -535.188992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9350 1.8847 -2.5129 3.6894

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.6388 -46.2538 -49.5545 -9.5264 6.5043 8.1475

JOB |

Energies

Energy Value Units
SCF Done: -535.323831204 Eh

Energy Value Units
HF -535.3238312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9350 1.8847 -2.5129 3.6894

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.6388 -46.2538 -49.5545 -9.5264 6.5043 8.1475

JOB |

Energies

Energy Value Units
SCF Done: -535.323831204 Eh

Energy Value Units
HF -535.3238312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9350 1.8847 -2.5129 3.6894

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.6388 -46.2538 -49.5545 -9.5264 6.5043 8.1475

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -535.345677388 Eh

Energy Value Units
HF -535.3456774 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8257 1.7705 -2.3490 3.4620

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.8218 -45.7346 -48.8763 -8.9389 6.1126 7.7199

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