GENERAL INFO

Title: /7H2O/7H2O-solo/gas CONF142
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496188
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: -535.322987458 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9381 -0.8946 0.0461 1.2971

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.1071 -52.5828 -36.1138 5.4900 1.7678 -7.0404

JOB |

Energies

Energy Value Units
SCF Done: -535.322987458 Eh
Zero-point correction 0.176036 Eh
Thermal correction to Energy 0.192948 Eh
Thermal correction to Enthalpy 0.193893 Eh
Thermal correction to Gibbs Free Energy 0.132753 Eh
Sum of electronic and zero-point Energies -535.146952 Eh
Sum of electronic and thermal Energies -535.130039 Eh
Sum of electronic and thermal Enthalpies -535.129095 Eh
Sum of electronic and thermal Free Energies -535.190235 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9381 -0.8946 0.0460 1.2971

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.1071 -52.5828 -36.1138 5.4900 1.7678 -7.0404

JOB |

Energies

Energy Value Units
SCF Done: -535.322987458 Eh

Energy Value Units
HF -535.3229875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9381 -0.8946 0.0461 1.2971

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.1071 -52.5828 -36.1138 5.4900 1.7678 -7.0404

JOB |

Energies

Energy Value Units
SCF Done: -535.322987458 Eh

Energy Value Units
HF -535.3229875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9381 -0.8946 0.0461 1.2971

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.1071 -52.5828 -36.1138 5.4900 1.7678 -7.0404

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -535.344673076 Eh

Energy Value Units
HF -535.3446731 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9307 -0.8254 0.0337 1.2445

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.0589 -51.8638 -36.1334 5.0889 1.7258 -6.6975

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