GENERAL INFO

Title: /15H2O/14H2O/water CONF96
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496996
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: -1070.74461569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3560 -1.9611 0.1502 3.0691

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0571 -92.7614 -110.1913 -27.5930 26.1495 8.1198

JOB |

Energies

Energy Value Units
SCF Done: -1070.74461569 Eh
Zero-point correction 0.346309 Eh
Thermal correction to Energy 0.381061 Eh
Thermal correction to Enthalpy 0.382005 Eh
Thermal correction to Gibbs Free Energy 0.280808 Eh
Sum of electronic and zero-point Energies -1070.398307 Eh
Sum of electronic and thermal Energies -1070.363555 Eh
Sum of electronic and thermal Enthalpies -1070.362611 Eh
Sum of electronic and thermal Free Energies -1070.463807 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3560 -1.9611 0.1502 3.0691

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0571 -92.7614 -110.1913 -27.5930 26.1495 8.1199

JOB |

Energies

Energy Value Units
SCF Done: -1070.74461569 Eh

Energy Value Units
HF -1070.7446157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3560 -1.9611 0.1502 3.0691

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0571 -92.7614 -110.1913 -27.5930 26.1495 8.1199

JOB |

Energies

Energy Value Units
SCF Done: -1070.74461569 Eh

Energy Value Units
HF -1070.7446157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3560 -1.9611 0.1502 3.0691

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0571 -92.7614 -110.1913 -27.5930 26.1495 8.1199

JOB |

Energies

Energy Value Units
SCF Done: -1070.78203727 Eh

Energy Value Units
HF -1070.7820373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3200 -1.8510 0.1498 2.9717

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2828 -91.6732 -108.5964 -26.8146 25.3630 7.9042

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