GENERAL INFO

Title: /15H2O/14H2O/water CONF34
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496946
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: -1070.74553393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9766 0.1273 -4.8225 5.2134

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2799 -119.3992 -75.1542 13.4269 -8.8317 -12.8209

JOB |

Energies

Energy Value Units
SCF Done: -1070.74553393 Eh
Zero-point correction 0.346599 Eh
Thermal correction to Energy 0.381448 Eh
Thermal correction to Enthalpy 0.382393 Eh
Thermal correction to Gibbs Free Energy 0.281146 Eh
Sum of electronic and zero-point Energies -1070.398935 Eh
Sum of electronic and thermal Energies -1070.364086 Eh
Sum of electronic and thermal Enthalpies -1070.363141 Eh
Sum of electronic and thermal Free Energies -1070.464388 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9766 0.1273 -4.8225 5.2134

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2799 -119.3992 -75.1542 13.4269 -8.8317 -12.8209

JOB |

Energies

Energy Value Units
SCF Done: -1070.74553393 Eh

Energy Value Units
HF -1070.7455339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9766 0.1273 -4.8225 5.2134

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2800 -119.3992 -75.1542 13.4269 -8.8317 -12.8209

JOB |

Energies

Energy Value Units
SCF Done: -1070.74553393 Eh

Energy Value Units
HF -1070.7455339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9766 0.1273 -4.8225 5.2134

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2800 -119.3992 -75.1542 13.4269 -8.8317 -12.8209

JOB |

Energies

Energy Value Units
SCF Done: -1070.78262485 Eh

Energy Value Units
HF -1070.7826249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9495 0.1202 -4.6095 5.0062

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4635 -117.1549 -74.6462 13.0027 -8.3151 -12.5929

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