GENERAL INFO

Title: /15H2O/14H2O/water CONF13
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496892
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: -1070.74579996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0898 3.0672 3.1748 4.5469

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6185 -97.6338 -90.6257 4.4187 -2.4307 8.9150

JOB |

Energies

Energy Value Units
SCF Done: -1070.74579996 Eh
Zero-point correction 0.345736 Eh
Thermal correction to Energy 0.380636 Eh
Thermal correction to Enthalpy 0.381580 Eh
Thermal correction to Gibbs Free Energy 0.279968 Eh
Sum of electronic and zero-point Energies -1070.400064 Eh
Sum of electronic and thermal Energies -1070.365164 Eh
Sum of electronic and thermal Enthalpies -1070.364220 Eh
Sum of electronic and thermal Free Energies -1070.465832 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0898 3.0672 3.1748 4.5469

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6185 -97.6338 -90.6257 4.4187 -2.4307 8.9150

JOB |

Energies

Energy Value Units
SCF Done: -1070.74579996 Eh

Energy Value Units
HF -1070.7458 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0898 3.0672 3.1748 4.5469

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6185 -97.6338 -90.6257 4.4187 -2.4307 8.9150

JOB |

Energies

Energy Value Units
SCF Done: -1070.74579996 Eh

Energy Value Units
HF -1070.7458 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0898 3.0672 3.1748 4.5469

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6185 -97.6338 -90.6257 4.4187 -2.4307 8.9150

JOB |

Energies

Energy Value Units
SCF Done: -1070.78258111 Eh

Energy Value Units
HF -1070.7825811 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0275 2.9700 3.0549 4.3828

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3265 -96.4574 -89.4987 4.2430 -2.4392 8.5410

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