GENERAL INFO

Title: /7H2O/7H2O-solo/gas CONF116
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496178
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: -535.324226097 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2217 1.7212 -0.8039 2.2587

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.3717 -45.4932 -54.1196 8.0387 0.6262 6.5539

JOB |

Energies

Energy Value Units
SCF Done: -535.324226097 Eh
Zero-point correction 0.176969 Eh
Thermal correction to Energy 0.193484 Eh
Thermal correction to Enthalpy 0.194428 Eh
Thermal correction to Gibbs Free Energy 0.134972 Eh
Sum of electronic and zero-point Energies -535.147257 Eh
Sum of electronic and thermal Energies -535.130742 Eh
Sum of electronic and thermal Enthalpies -535.129798 Eh
Sum of electronic and thermal Free Energies -535.189254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2217 1.7212 -0.8039 2.2587

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.3717 -45.4932 -54.1196 8.0387 0.6262 6.5539

JOB |

Energies

Energy Value Units
SCF Done: -535.324226097 Eh

Energy Value Units
HF -535.3242261 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2217 1.7212 -0.8039 2.2587

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.3717 -45.4932 -54.1196 8.0387 0.6262 6.5539

JOB |

Energies

Energy Value Units
SCF Done: -535.324226097 Eh

Energy Value Units
HF -535.3242261 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2217 1.7212 -0.8039 2.2587

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.3717 -45.4932 -54.1196 8.0387 0.6262 6.5539

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -535.346059825 Eh

Energy Value Units
HF -535.3460598 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1637 1.6223 -0.7859 2.1456

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.9361 -45.0233 -53.1911 7.5562 0.5630 6.2675

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