GENERAL INFO

Title: /7H2O/7H2O-solo/gas CONF89
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496356
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: -535.324585181 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5122 0.3846 2.8556 3.8228

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.6896 -37.6705 -58.9085 -0.1753 3.3768 -0.0219

JOB |

Energies

Energy Value Units
SCF Done: -535.324585181 Eh
Zero-point correction 0.176928 Eh
Thermal correction to Energy 0.193426 Eh
Thermal correction to Enthalpy 0.194371 Eh
Thermal correction to Gibbs Free Energy 0.134928 Eh
Sum of electronic and zero-point Energies -535.147657 Eh
Sum of electronic and thermal Energies -535.131159 Eh
Sum of electronic and thermal Enthalpies -535.130215 Eh
Sum of electronic and thermal Free Energies -535.189657 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5122 0.3846 2.8556 3.8228

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.6896 -37.6705 -58.9085 -0.1753 3.3768 -0.0219

JOB |

Energies

Energy Value Units
SCF Done: -535.324585181 Eh

Energy Value Units
HF -535.3245852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5122 0.3846 2.8556 3.8228

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.6896 -37.6705 -58.9085 -0.1753 3.3768 -0.0219

JOB |

Energies

Energy Value Units
SCF Done: -535.324585181 Eh

Energy Value Units
HF -535.3245852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5122 0.3846 2.8556 3.8228

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.6896 -37.6705 -58.9085 -0.1753 3.3768 -0.0219

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -535.346324552 Eh

Energy Value Units
HF -535.3463246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3976 0.3662 2.6284 3.5764

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.8844 -37.6706 -57.7530 -0.0839 3.2286 0.0215

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