GENERAL INFO

Title: /9H2O/9Agua-solo/basicity/gas CONF134
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497513
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: -688.658554140 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2033 -1.9666 -2.8055 3.4321

Quadrupole moment

XX YY ZZ XY XZ YZ
12.3199 -35.3196 -40.6501 0.5991 -1.5823 -3.4770

JOB |

Energies

Energy Value Units
SCF Done: -688.658554140 Eh
Zero-point correction 0.236379 Eh
Thermal correction to Energy 0.259929 Eh
Thermal correction to Enthalpy 0.260873 Eh
Thermal correction to Gibbs Free Energy 0.182652 Eh
Sum of electronic and zero-point Energies -688.422176 Eh
Sum of electronic and thermal Energies -688.398625 Eh
Sum of electronic and thermal Enthalpies -688.397681 Eh
Sum of electronic and thermal Free Energies -688.475902 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2033 -1.9666 -2.8055 3.4321

Quadrupole moment

XX YY ZZ XY XZ YZ
12.3199 -35.3196 -40.6501 0.5991 -1.5823 -3.4770

JOB |

Energies

Energy Value Units
SCF Done: -688.658554140 Eh

Energy Value Units
HF -688.6585541 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2033 -1.9666 -2.8055 3.4321

Quadrupole moment

XX YY ZZ XY XZ YZ
12.3199 -35.3196 -40.6501 0.5991 -1.5823 -3.4770

JOB |

Energies

Energy Value Units
SCF Done: -688.658554140 Eh

Energy Value Units
HF -688.6585541 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2033 -1.9666 -2.8055 3.4321

Quadrupole moment

XX YY ZZ XY XZ YZ
12.3199 -35.3196 -40.6501 0.5991 -1.5823 -3.4770

JOB |

Energies

Energy Value Units
SCF Done: -688.685218752 Eh

Energy Value Units
HF -688.6852188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2228 -1.7318 -2.5683 3.1057

Quadrupole moment

XX YY ZZ XY XZ YZ
10.8813 -35.0976 -40.3956 0.4759 -1.3975 -3.1493

Report data Creative Commons License
This HTML file Creative Commons License