GENERAL INFO

Title: /15H2O/14H2O/water CONF94
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496994
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: -1070.74407693 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2842 -1.0048 -0.4235 3.4605

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4478 -94.4787 -98.0114 1.2735 -15.2945 10.0352

JOB |

Energies

Energy Value Units
SCF Done: -1070.74407693 Eh
Zero-point correction 0.345940 Eh
Thermal correction to Energy 0.380988 Eh
Thermal correction to Enthalpy 0.381932 Eh
Thermal correction to Gibbs Free Energy 0.279546 Eh
Sum of electronic and zero-point Energies -1070.398137 Eh
Sum of electronic and thermal Energies -1070.363089 Eh
Sum of electronic and thermal Enthalpies -1070.362145 Eh
Sum of electronic and thermal Free Energies -1070.464530 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2842 -1.0048 -0.4235 3.4605

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4478 -94.4787 -98.0114 1.2735 -15.2945 10.0352

JOB |

Energies

Energy Value Units
SCF Done: -1070.74407693 Eh

Energy Value Units
HF -1070.7440769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2842 -1.0048 -0.4235 3.4605

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4478 -94.4787 -98.0114 1.2735 -15.2945 10.0352

JOB |

Energies

Energy Value Units
SCF Done: -1070.74407693 Eh

Energy Value Units
HF -1070.7440769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2842 -1.0048 -0.4235 3.4605

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4478 -94.4787 -98.0114 1.2735 -15.2945 10.0352

JOB |

Energies

Energy Value Units
SCF Done: -1070.78150247 Eh

Energy Value Units
HF -1070.7815025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1821 -0.9526 -0.4314 3.3495

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2729 -93.2542 -96.8478 1.3561 -14.5479 9.5682

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