GENERAL INFO

Title: /15H2O/14H2O/water CONF85
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496990
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: -1070.74360968 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5352 -2.3052 -2.4061 4.8580

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9951 -97.3466 -69.3572 -11.8223 -1.6943 5.3767

JOB |

Energies

Energy Value Units
SCF Done: -1070.74360968 Eh
Zero-point correction 0.345016 Eh
Thermal correction to Energy 0.380314 Eh
Thermal correction to Enthalpy 0.381259 Eh
Thermal correction to Gibbs Free Energy 0.278354 Eh
Sum of electronic and zero-point Energies -1070.398593 Eh
Sum of electronic and thermal Energies -1070.363295 Eh
Sum of electronic and thermal Enthalpies -1070.362351 Eh
Sum of electronic and thermal Free Energies -1070.465256 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5352 -2.3052 -2.4061 4.8580

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9951 -97.3465 -69.3572 -11.8223 -1.6943 5.3767

JOB |

Energies

Energy Value Units
SCF Done: -1070.74360968 Eh

Energy Value Units
HF -1070.7436097 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5352 -2.3052 -2.4061 4.8580

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9951 -97.3466 -69.3573 -11.8223 -1.6944 5.3767

JOB |

Energies

Energy Value Units
SCF Done: -1070.74360968 Eh

Energy Value Units
HF -1070.7436097 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5352 -2.3052 -2.4061 4.8580

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9951 -97.3466 -69.3573 -11.8223 -1.6944 5.3767

JOB |

Energies

Energy Value Units
SCF Done: -1070.78026699 Eh

Energy Value Units
HF -1070.780267 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4131 -2.2294 -2.3404 4.7007

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9013 -95.8768 -69.0836 -11.5907 -1.4364 5.3182

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