GENERAL INFO

Title: /15H2O/14H2O/water CONF412
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496968
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: -1070.73988344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1389 3.7685 -1.1375 4.0979

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8947 -83.1168 -103.4666 1.6379 -8.7002 14.5491

JOB |

Energies

Energy Value Units
SCF Done: -1070.73988344 Eh
Zero-point correction 0.344547 Eh
Thermal correction to Energy 0.380353 Eh
Thermal correction to Enthalpy 0.381297 Eh
Thermal correction to Gibbs Free Energy 0.275919 Eh
Sum of electronic and zero-point Energies -1070.395336 Eh
Sum of electronic and thermal Energies -1070.359530 Eh
Sum of electronic and thermal Enthalpies -1070.358586 Eh
Sum of electronic and thermal Free Energies -1070.463964 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1389 3.7685 -1.1375 4.0979

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8947 -83.1168 -103.4666 1.6379 -8.7002 14.5491

JOB |

Energies

Energy Value Units
SCF Done: -1070.73988344 Eh

Energy Value Units
HF -1070.7398834 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1389 3.7685 -1.1375 4.0979

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8947 -83.1168 -103.4666 1.6379 -8.7002 14.5491

JOB |

Energies

Energy Value Units
SCF Done: -1070.73988344 Eh

Energy Value Units
HF -1070.7398834 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1389 3.7685 -1.1375 4.0979

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8947 -83.1168 -103.4666 1.6379 -8.7002 14.5491

JOB |

Energies

Energy Value Units
SCF Done: -1070.77724743 Eh

Energy Value Units
HF -1070.7772474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1247 3.7052 -1.1554 4.0408

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4178 -82.2323 -102.0782 1.9143 -8.5338 13.8741

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