GENERAL INFO

Title: /15H2O/14H2O/water CONF238
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496920
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: -1070.74618925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3257 -3.6125 1.3836 3.8821

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8561 -110.2026 -74.9738 21.5594 -17.0849 -18.4521

JOB |

Energies

Energy Value Units
SCF Done: -1070.74618925 Eh
Zero-point correction 0.346750 Eh
Thermal correction to Energy 0.381184 Eh
Thermal correction to Enthalpy 0.382128 Eh
Thermal correction to Gibbs Free Energy 0.282431 Eh
Sum of electronic and zero-point Energies -1070.399439 Eh
Sum of electronic and thermal Energies -1070.365005 Eh
Sum of electronic and thermal Enthalpies -1070.364061 Eh
Sum of electronic and thermal Free Energies -1070.463758 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3257 -3.6125 1.3836 3.8821

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8561 -110.2027 -74.9738 21.5594 -17.0849 -18.4521

JOB |

Energies

Energy Value Units
SCF Done: -1070.74618925 Eh

Energy Value Units
HF -1070.7461892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3257 -3.6125 1.3836 3.8821

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8561 -110.2026 -74.9738 21.5594 -17.0849 -18.4521

JOB |

Energies

Energy Value Units
SCF Done: -1070.74618925 Eh

Energy Value Units
HF -1070.7461892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3257 -3.6125 1.3836 3.8821

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8561 -110.2026 -74.9738 21.5594 -17.0849 -18.4521

JOB |

Energies

Energy Value Units
SCF Done: -1070.78294250 Eh

Energy Value Units
HF -1070.7829425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3260 -3.5059 1.3310 3.7642

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1674 -108.6424 -74.4010 20.8995 -16.5855 -17.8057

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