GENERAL INFO

Title: /15H2O/14H2O/water CONF373
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496954
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: -1070.74237295 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2948 4.9799 -3.4049 6.1701

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8512 -93.0992 -107.6591 6.1579 21.9116 -20.4474

JOB |

Energies

Energy Value Units
SCF Done: -1070.74237295 Eh
Zero-point correction 0.346294 Eh
Thermal correction to Energy 0.381439 Eh
Thermal correction to Enthalpy 0.382384 Eh
Thermal correction to Gibbs Free Energy 0.278817 Eh
Sum of electronic and zero-point Energies -1070.396079 Eh
Sum of electronic and thermal Energies -1070.360934 Eh
Sum of electronic and thermal Enthalpies -1070.359989 Eh
Sum of electronic and thermal Free Energies -1070.463556 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2948 4.9799 -3.4049 6.1701

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8511 -93.0992 -107.6591 6.1579 21.9116 -20.4474

JOB |

Energies

Energy Value Units
SCF Done: -1070.74237295 Eh

Energy Value Units
HF -1070.742373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2948 4.9799 -3.4049 6.1701

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8512 -93.0992 -107.6591 6.1579 21.9116 -20.4474

JOB |

Energies

Energy Value Units
SCF Done: -1070.74237295 Eh

Energy Value Units
HF -1070.742373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2948 4.9799 -3.4049 6.1701

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8512 -93.0992 -107.6591 6.1579 21.9116 -20.4474

JOB |

Energies

Energy Value Units
SCF Done: -1070.78013826 Eh

Energy Value Units
HF -1070.7801383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2069 4.7768 -3.3021 5.9311

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6521 -92.0080 -106.0111 5.6251 21.1353 -19.7523

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