GENERAL INFO

Title: /15H2O/14H2O/water CONF198
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496908
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: -1070.74336420 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8038 0.9688 0.1414 1.2668

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8816 -132.8152 -83.3320 14.5406 -24.3347 -27.3527

JOB |

Energies

Energy Value Units
SCF Done: -1070.74336420 Eh
Zero-point correction 0.344658 Eh
Thermal correction to Energy 0.380378 Eh
Thermal correction to Enthalpy 0.381323 Eh
Thermal correction to Gibbs Free Energy 0.276828 Eh
Sum of electronic and zero-point Energies -1070.398706 Eh
Sum of electronic and thermal Energies -1070.362986 Eh
Sum of electronic and thermal Enthalpies -1070.362042 Eh
Sum of electronic and thermal Free Energies -1070.466536 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8038 0.9688 0.1414 1.2668

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8816 -132.8152 -83.3320 14.5406 -24.3347 -27.3526

JOB |

Energies

Energy Value Units
SCF Done: -1070.74336420 Eh

Energy Value Units
HF -1070.7433642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8038 0.9688 0.1414 1.2668

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8816 -132.8152 -83.3320 14.5406 -24.3347 -27.3527

JOB |

Energies

Energy Value Units
SCF Done: -1070.74336420 Eh

Energy Value Units
HF -1070.7433642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8038 0.9688 0.1414 1.2668

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8816 -132.8152 -83.3320 14.5406 -24.3347 -27.3527

JOB |

Energies

Energy Value Units
SCF Done: -1070.78098072 Eh

Energy Value Units
HF -1070.7809807 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8561 0.9101 0.2144 1.2677

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7628 -130.1562 -82.5114 13.8945 -23.2224 -26.3872

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