GENERAL INFO

Title: /15H2O/14H2OH3O/gas CONF190
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497086
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H31O15
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: -1147.55468142 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8556 0.6580 -0.0071 2.9305

Quadrupole moment

XX YY ZZ XY XZ YZ
9.7815 -61.1257 -82.4017 0.9941 -4.3939 -3.1547

JOB |

Energies

Energy Value Units
SCF Done: -1147.55468142 Eh
Zero-point correction 0.392465 Eh
Thermal correction to Energy 0.428936 Eh
Thermal correction to Enthalpy 0.429880 Eh
Thermal correction to Gibbs Free Energy 0.323450 Eh
Sum of electronic and zero-point Energies -1147.162216 Eh
Sum of electronic and thermal Energies -1147.125745 Eh
Sum of electronic and thermal Enthalpies -1147.124801 Eh
Sum of electronic and thermal Free Energies -1147.231232 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8556 0.6580 -0.0071 2.9305

Quadrupole moment

XX YY ZZ XY XZ YZ
9.7815 -61.1258 -82.4017 0.9941 -4.3939 -3.1547

JOB |

Energies

Energy Value Units
SCF Done: -1147.55468142 Eh

Energy Value Units
HF -1147.5546814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8556 0.6580 -0.0071 2.9305

Quadrupole moment

XX YY ZZ XY XZ YZ
9.7815 -61.1258 -82.4017 0.9941 -4.3939 -3.1547

JOB |

Energies

Energy Value Units
SCF Done: -1147.55468142 Eh

Energy Value Units
HF -1147.5546814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8556 0.6580 -0.0071 2.9305

Quadrupole moment

XX YY ZZ XY XZ YZ
9.7815 -61.1258 -82.4017 0.9941 -4.3939 -3.1547

JOB |

Energies

Energy Value Units
SCF Done: -1147.59802612 Eh

Energy Value Units
HF -1147.5980261 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4619 0.6713 0.0050 2.5518

Quadrupole moment

XX YY ZZ XY XZ YZ
8.6200 -61.0570 -81.5842 0.8575 -4.4306 -3.0462

Report data Creative Commons License
This HTML file Creative Commons License