GENERAL INFO

Title: /9H2O/9Agua-solo/basicity/gas CONF73
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497648
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: -688.659423239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7507 0.2096 3.1776 3.2718

Quadrupole moment

XX YY ZZ XY XZ YZ
-12.1966 -23.1557 -48.7139 -6.8957 -5.8528 -4.8414

JOB |

Energies

Energy Value Units
SCF Done: -688.659423239 Eh
Zero-point correction 0.237381 Eh
Thermal correction to Energy 0.259568 Eh
Thermal correction to Enthalpy 0.260513 Eh
Thermal correction to Gibbs Free Energy 0.186674 Eh
Sum of electronic and zero-point Energies -688.422042 Eh
Sum of electronic and thermal Energies -688.399855 Eh
Sum of electronic and thermal Enthalpies -688.398911 Eh
Sum of electronic and thermal Free Energies -688.472750 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7507 0.2096 3.1776 3.2718

Quadrupole moment

XX YY ZZ XY XZ YZ
-12.1966 -23.1557 -48.7139 -6.8957 -5.8528 -4.8414

JOB |

Energies

Energy Value Units
SCF Done: -688.659423239 Eh

Energy Value Units
HF -688.6594232 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7507 0.2096 3.1776 3.2718

Quadrupole moment

XX YY ZZ XY XZ YZ
-12.1966 -23.1557 -48.7139 -6.8957 -5.8528 -4.8414

JOB |

Energies

Energy Value Units
SCF Done: -688.659423239 Eh

Energy Value Units
HF -688.6594232 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7507 0.2096 3.1776 3.2718

Quadrupole moment

XX YY ZZ XY XZ YZ
-12.1966 -23.1557 -48.7139 -6.8957 -5.8528 -4.8414

JOB |

Energies

Energy Value Units
SCF Done: -688.685919453 Eh

Energy Value Units
HF -688.6859195 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6561 0.1105 2.9188 2.9937

Quadrupole moment

XX YY ZZ XY XZ YZ
-12.7689 -23.5022 -48.0546 -6.5948 -5.3610 -4.4872

Report data Creative Commons License
This HTML file Creative Commons License