GENERAL INFO

Title: /15H2O/14H2O/water CONF6
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496980
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: -1070.74691400 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3110 2.6278 1.7506 4.5752

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0978 -109.4854 -92.1213 4.9727 -6.0844 9.1098

JOB |

Energies

Energy Value Units
SCF Done: -1070.74691400 Eh
Zero-point correction 0.346591 Eh
Thermal correction to Energy 0.381078 Eh
Thermal correction to Enthalpy 0.382022 Eh
Thermal correction to Gibbs Free Energy 0.282098 Eh
Sum of electronic and zero-point Energies -1070.400323 Eh
Sum of electronic and thermal Energies -1070.365836 Eh
Sum of electronic and thermal Enthalpies -1070.364892 Eh
Sum of electronic and thermal Free Energies -1070.464816 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3110 2.6278 1.7506 4.5752

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0977 -109.4854 -92.1213 4.9727 -6.0844 9.1098

JOB |

Energies

Energy Value Units
SCF Done: -1070.74691400 Eh

Energy Value Units
HF -1070.746914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3110 2.6278 1.7506 4.5752

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0978 -109.4854 -92.1213 4.9727 -6.0844 9.1098

JOB |

Energies

Energy Value Units
SCF Done: -1070.74691400 Eh

Energy Value Units
HF -1070.746914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3110 2.6278 1.7506 4.5752

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0978 -109.4854 -92.1213 4.9727 -6.0844 9.1098

JOB |

Energies

Energy Value Units
SCF Done: -1070.78418949 Eh

Energy Value Units
HF -1070.7841895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1785 2.5552 1.6531 4.4006

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3208 -107.7132 -91.1102 4.9474 -5.8249 8.7086

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