GENERAL INFO

Title: /9H2O/9Agua-solo/basicity/gas CONF99
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497660
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: -688.659743322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2681 -0.6596 3.7520 4.4336

Quadrupole moment

XX YY ZZ XY XZ YZ
-7.2124 -26.1442 -48.7030 0.7947 -3.9141 5.2231

JOB |

Energies

Energy Value Units
SCF Done: -688.659743322 Eh
Zero-point correction 0.237588 Eh
Thermal correction to Energy 0.260338 Eh
Thermal correction to Enthalpy 0.261282 Eh
Thermal correction to Gibbs Free Energy 0.185708 Eh
Sum of electronic and zero-point Energies -688.422155 Eh
Sum of electronic and thermal Energies -688.399405 Eh
Sum of electronic and thermal Enthalpies -688.398461 Eh
Sum of electronic and thermal Free Energies -688.474036 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2681 -0.6596 3.7520 4.4336

Quadrupole moment

XX YY ZZ XY XZ YZ
-7.2124 -26.1442 -48.7030 0.7947 -3.9141 5.2231

JOB |

Energies

Energy Value Units
SCF Done: -688.659743322 Eh

Energy Value Units
HF -688.6597433 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2681 -0.6596 3.7520 4.4336

Quadrupole moment

XX YY ZZ XY XZ YZ
-7.2124 -26.1442 -48.7030 0.7947 -3.9141 5.2231

JOB |

Energies

Energy Value Units
SCF Done: -688.659743322 Eh

Energy Value Units
HF -688.6597433 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2681 -0.6596 3.7520 4.4336

Quadrupole moment

XX YY ZZ XY XZ YZ
-7.2124 -26.1442 -48.7030 0.7947 -3.9141 5.2231

JOB |

Energies

Energy Value Units
SCF Done: -688.685874330 Eh

Energy Value Units
HF -688.6858743 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1698 -0.5253 3.4397 4.1007

Quadrupole moment

XX YY ZZ XY XZ YZ
-7.9635 -26.3244 -48.0944 0.6738 -3.6474 4.9680

Report data Creative Commons License
This HTML file Creative Commons License