GENERAL INFO

Title: /9H2O/9Agua-solo/basicity/gas CONF143
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497523
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: -688.657394896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5416 1.0346 1.1339 2.9692

Quadrupole moment

XX YY ZZ XY XZ YZ
3.0275 -21.6578 -44.5398 -4.6763 -2.1960 3.8982

JOB |

Energies

Energy Value Units
SCF Done: -688.657394896 Eh
Zero-point correction 0.234884 Eh
Thermal correction to Energy 0.258419 Eh
Thermal correction to Enthalpy 0.259364 Eh
Thermal correction to Gibbs Free Energy 0.180340 Eh
Sum of electronic and zero-point Energies -688.422511 Eh
Sum of electronic and thermal Energies -688.398975 Eh
Sum of electronic and thermal Enthalpies -688.398031 Eh
Sum of electronic and thermal Free Energies -688.477055 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5416 1.0346 1.1339 2.9692

Quadrupole moment

XX YY ZZ XY XZ YZ
3.0275 -21.6578 -44.5398 -4.6763 -2.1960 3.8982

JOB |

Energies

Energy Value Units
SCF Done: -688.657394896 Eh

Energy Value Units
HF -688.6573949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5416 1.0346 1.1339 2.9692

Quadrupole moment

XX YY ZZ XY XZ YZ
3.0275 -21.6578 -44.5398 -4.6763 -2.1960 3.8982

JOB |

Energies

Energy Value Units
SCF Done: -688.657394896 Eh

Energy Value Units
HF -688.6573949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5416 1.0346 1.1339 2.9692

Quadrupole moment

XX YY ZZ XY XZ YZ
3.0275 -21.6578 -44.5398 -4.6763 -2.1960 3.8982

JOB |

Energies

Energy Value Units
SCF Done: -688.684174700 Eh

Energy Value Units
HF -688.6841747 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5456 0.8902 1.0601 2.8976

Quadrupole moment

XX YY ZZ XY XZ YZ
2.0758 -21.8152 -44.3377 -4.5849 -2.0702 3.8618

Report data Creative Commons License
This HTML file Creative Commons License