GENERAL INFO

Title: /9H2O/9Agua-solo/basicity/gas CONF177
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497557
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H19O9
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -688.655662282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9425 3.3585 -2.3115 5.0280

Quadrupole moment

XX YY ZZ XY XZ YZ
2.4105 -21.0795 -49.1631 -2.2810 4.8060 0.3982

JOB |

Energies

Energy Value Units
SCF Done: -688.655662282 Eh
Zero-point correction 0.235595 Eh
Thermal correction to Energy 0.259138 Eh
Thermal correction to Enthalpy 0.260082 Eh
Thermal correction to Gibbs Free Energy 0.181237 Eh
Sum of electronic and zero-point Energies -688.420067 Eh
Sum of electronic and thermal Energies -688.396524 Eh
Sum of electronic and thermal Enthalpies -688.395580 Eh
Sum of electronic and thermal Free Energies -688.474426 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9425 3.3585 -2.3115 5.0280

Quadrupole moment

XX YY ZZ XY XZ YZ
2.4105 -21.0795 -49.1631 -2.2810 4.8060 0.3982

JOB |

Energies

Energy Value Units
SCF Done: -688.655662282 Eh

Energy Value Units
HF -688.6556623 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9425 3.3585 -2.3115 5.0280

Quadrupole moment

XX YY ZZ XY XZ YZ
2.4105 -21.0795 -49.1631 -2.2810 4.8060 0.3982

JOB |

Energies

Energy Value Units
SCF Done: -688.655662282 Eh

Energy Value Units
HF -688.6556623 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9425 3.3585 -2.3115 5.0280

Quadrupole moment

XX YY ZZ XY XZ YZ
2.4105 -21.0795 -49.1631 -2.2810 4.8060 0.3982

JOB |

Energies

Energy Value Units
SCF Done: -688.682577215 Eh

Energy Value Units
HF -688.6825772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8833 3.0551 -2.1584 4.7229

Quadrupole moment

XX YY ZZ XY XZ YZ
1.3203 -21.4003 -48.5331 -2.0178 4.5587 0.2782

Report data Creative Commons License
This HTML file Creative Commons License