GENERAL INFO

Title: /15H2O/14H2O/water CONF100
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496880
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H28O14
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: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1070.74304792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5941 0.8696 -2.6865 2.8856

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6482 -106.1026 -86.4272 19.4894 4.1071 6.1937

JOB |

Energies

Energy Value Units
SCF Done: -1070.74304792 Eh
Zero-point correction 0.345410 Eh
Thermal correction to Energy 0.380734 Eh
Thermal correction to Enthalpy 0.381678 Eh
Thermal correction to Gibbs Free Energy 0.278257 Eh
Sum of electronic and zero-point Energies -1070.397638 Eh
Sum of electronic and thermal Energies -1070.362314 Eh
Sum of electronic and thermal Enthalpies -1070.361370 Eh
Sum of electronic and thermal Free Energies -1070.464791 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5941 0.8696 -2.6865 2.8856

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6482 -106.1026 -86.4272 19.4894 4.1071 6.1937

JOB |

Energies

Energy Value Units
SCF Done: -1070.74304792 Eh

Energy Value Units
HF -1070.7430479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5941 0.8696 -2.6865 2.8856

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6482 -106.1026 -86.4272 19.4894 4.1071 6.1937

JOB |

Energies

Energy Value Units
SCF Done: -1070.74304792 Eh

Energy Value Units
HF -1070.7430479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5941 0.8696 -2.6865 2.8856

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6482 -106.1026 -86.4272 19.4894 4.1071 6.1937

JOB |

Energies

Energy Value Units
SCF Done: -1070.78032235 Eh

Energy Value Units
HF -1070.7803223 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4980 0.8134 -2.5805 2.7511

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8029 -104.7216 -85.4993 18.8030 4.1252 5.9667

Report data Creative Commons License
This HTML file Creative Commons License