GENERAL INFO

Title: /15H2O/14H2O/water CONF54
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496974
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: -1070.74481594 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2365 0.1410 -1.7044 3.6605

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4024 -105.0124 -87.6733 -19.2156 2.7536 -15.7487

JOB |

Energies

Energy Value Units
SCF Done: -1070.74481594 Eh
Zero-point correction 0.346218 Eh
Thermal correction to Energy 0.381048 Eh
Thermal correction to Enthalpy 0.381992 Eh
Thermal correction to Gibbs Free Energy 0.281380 Eh
Sum of electronic and zero-point Energies -1070.398598 Eh
Sum of electronic and thermal Energies -1070.363768 Eh
Sum of electronic and thermal Enthalpies -1070.362824 Eh
Sum of electronic and thermal Free Energies -1070.463436 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2365 0.1410 -1.7044 3.6605

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4024 -105.0124 -87.6733 -19.2156 2.7536 -15.7487

JOB |

Energies

Energy Value Units
SCF Done: -1070.74481594 Eh

Energy Value Units
HF -1070.7448159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2365 0.1410 -1.7044 3.6605

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4024 -105.0124 -87.6733 -19.2156 2.7536 -15.7487

JOB |

Energies

Energy Value Units
SCF Done: -1070.74481594 Eh

Energy Value Units
HF -1070.7448159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2365 0.1410 -1.7044 3.6605

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4024 -105.0124 -87.6733 -19.2156 2.7536 -15.7487

JOB |

Energies

Energy Value Units
SCF Done: -1070.78184727 Eh

Energy Value Units
HF -1070.7818473 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1020 0.1030 -1.6352 3.5081

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6123 -103.4741 -86.9252 -18.5073 2.6071 -15.2973

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