GENERAL INFO

Title: /9H2O/9Agua-solo/basicity/gas CONF1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497462
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: -688.668128334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4134 2.3239 0.3311 2.7400

Quadrupole moment

XX YY ZZ XY XZ YZ
-17.6812 -28.1158 -56.7729 4.8567 -0.8879 -7.0439

JOB |

Energies

Energy Value Units
SCF Done: -688.668128334 Eh
Zero-point correction 0.240978 Eh
Thermal correction to Energy 0.261374 Eh
Thermal correction to Enthalpy 0.262318 Eh
Thermal correction to Gibbs Free Energy 0.194805 Eh
Sum of electronic and zero-point Energies -688.427151 Eh
Sum of electronic and thermal Energies -688.406754 Eh
Sum of electronic and thermal Enthalpies -688.405810 Eh
Sum of electronic and thermal Free Energies -688.473323 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4134 2.3239 0.3311 2.7400

Quadrupole moment

XX YY ZZ XY XZ YZ
-17.6812 -28.1158 -56.7729 4.8567 -0.8879 -7.0439

JOB |

Energies

Energy Value Units
SCF Done: -688.668128334 Eh

Energy Value Units
HF -688.6681283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4134 2.3239 0.3311 2.7400

Quadrupole moment

XX YY ZZ XY XZ YZ
-17.6812 -28.1158 -56.7729 4.8567 -0.8879 -7.0439

JOB |

Energies

Energy Value Units
SCF Done: -688.668128334 Eh

Energy Value Units
HF -688.6681283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4134 2.3239 0.3311 2.7400

Quadrupole moment

XX YY ZZ XY XZ YZ
-17.6812 -28.1158 -56.7729 4.8567 -0.8879 -7.0439

JOB |

Energies

Energy Value Units
SCF Done: -688.694441621 Eh

Energy Value Units
HF -688.6944416 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2773 2.1007 0.2794 2.4743

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.0281 -28.0631 -55.8083 4.5207 -0.8043 -6.6713

Report data Creative Commons License
This HTML file Creative Commons License