GENERAL INFO

Title: /9H2O/9Agua-solo/basicity/gas CONF26
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497583
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: -688.661757068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6104 -1.1153 3.2898 3.8288

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.3658 -23.3887 -47.0203 1.9025 7.0723 0.8190

JOB |

Energies

Energy Value Units
SCF Done: -688.661757068 Eh
Zero-point correction 0.238586 Eh
Thermal correction to Energy 0.260656 Eh
Thermal correction to Enthalpy 0.261601 Eh
Thermal correction to Gibbs Free Energy 0.188177 Eh
Sum of electronic and zero-point Energies -688.423171 Eh
Sum of electronic and thermal Energies -688.401101 Eh
Sum of electronic and thermal Enthalpies -688.400157 Eh
Sum of electronic and thermal Free Energies -688.473580 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6104 -1.1153 3.2898 3.8288

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.3658 -23.3887 -47.0203 1.9025 7.0723 0.8190

JOB |

Energies

Energy Value Units
SCF Done: -688.661757068 Eh

Energy Value Units
HF -688.6617571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6104 -1.1153 3.2898 3.8288

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.3658 -23.3887 -47.0203 1.9025 7.0723 0.8190

JOB |

Energies

Energy Value Units
SCF Done: -688.661757068 Eh

Energy Value Units
HF -688.6617571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6104 -1.1153 3.2898 3.8288

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.3658 -23.3887 -47.0203 1.9025 7.0723 0.8190

JOB |

Energies

Energy Value Units
SCF Done: -688.688454637 Eh

Energy Value Units
HF -688.6884546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5430 -1.1189 3.0674 3.6113

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.8904 -23.3429 -46.6303 1.8278 6.6345 0.8592

Report data Creative Commons License
This HTML file Creative Commons License