GENERAL INFO

Title: /15H2O/14H2O/water CONF30
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496938
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: -1070.74359736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0771 1.6482 3.7008 4.5527

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0950 -102.9111 -99.0493 6.0961 11.7505 3.6720

JOB |

Energies

Energy Value Units
SCF Done: -1070.74359736 Eh
Zero-point correction 0.346056 Eh
Thermal correction to Energy 0.381098 Eh
Thermal correction to Enthalpy 0.382042 Eh
Thermal correction to Gibbs Free Energy 0.280441 Eh
Sum of electronic and zero-point Energies -1070.397541 Eh
Sum of electronic and thermal Energies -1070.362499 Eh
Sum of electronic and thermal Enthalpies -1070.361555 Eh
Sum of electronic and thermal Free Energies -1070.463156 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0771 1.6482 3.7008 4.5527

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0950 -102.9111 -99.0494 6.0961 11.7505 3.6720

JOB |

Energies

Energy Value Units
SCF Done: -1070.74359736 Eh

Energy Value Units
HF -1070.7435974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0771 1.6482 3.7008 4.5527

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0950 -102.9111 -99.0493 6.0961 11.7505 3.6720

JOB |

Energies

Energy Value Units
SCF Done: -1070.74359736 Eh

Energy Value Units
HF -1070.7435974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0771 1.6482 3.7008 4.5527

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0950 -102.9111 -99.0493 6.0961 11.7505 3.6720

JOB |

Energies

Energy Value Units
SCF Done: -1070.78085172 Eh

Energy Value Units
HF -1070.7808517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0314 1.5890 3.5474 4.3858

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7373 -101.3634 -97.7734 5.9846 11.4129 3.4360

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