GENERAL INFO

Title: /9H2O/9Agua-solo/basicity/gas CONF187
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497559
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: -688.658965202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5420 1.3998 0.3932 2.9285

Quadrupole moment

XX YY ZZ XY XZ YZ
9.6000 -35.3072 -38.6640 1.9297 -0.8466 2.1939

JOB |

Energies

Energy Value Units
SCF Done: -688.658965202 Eh
Zero-point correction 0.236584 Eh
Thermal correction to Energy 0.259671 Eh
Thermal correction to Enthalpy 0.260615 Eh
Thermal correction to Gibbs Free Energy 0.183438 Eh
Sum of electronic and zero-point Energies -688.422381 Eh
Sum of electronic and thermal Energies -688.399294 Eh
Sum of electronic and thermal Enthalpies -688.398350 Eh
Sum of electronic and thermal Free Energies -688.475527 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5420 1.3998 0.3932 2.9285

Quadrupole moment

XX YY ZZ XY XZ YZ
9.6000 -35.3072 -38.6640 1.9297 -0.8466 2.1939

JOB |

Energies

Energy Value Units
SCF Done: -688.658965202 Eh

Energy Value Units
HF -688.6589652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5420 1.3998 0.3932 2.9285

Quadrupole moment

XX YY ZZ XY XZ YZ
9.6000 -35.3072 -38.6640 1.9297 -0.8466 2.1939

JOB |

Energies

Energy Value Units
SCF Done: -688.658965202 Eh

Energy Value Units
HF -688.6589652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5420 1.3998 0.3932 2.9285

Quadrupole moment

XX YY ZZ XY XZ YZ
9.6000 -35.3072 -38.6640 1.9297 -0.8466 2.1939

JOB |

Energies

Energy Value Units
SCF Done: -688.685415048 Eh

Energy Value Units
HF -688.685415 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5187 1.3007 0.3930 2.8618

Quadrupole moment

XX YY ZZ XY XZ YZ
8.5101 -35.1985 -38.5124 2.0424 -0.9039 2.1561

Report data Creative Commons License
This HTML file Creative Commons License