GENERAL INFO

Title: /15H2O/14H2O/water CONF218
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496912
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: -1070.74544230 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9516 -2.5743 -1.9954 3.3933

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2684 -117.3969 -79.1341 -1.1884 -15.7350 -23.5908

JOB |

Energies

Energy Value Units
SCF Done: -1070.74544230 Eh
Zero-point correction 0.346490 Eh
Thermal correction to Energy 0.381279 Eh
Thermal correction to Enthalpy 0.382223 Eh
Thermal correction to Gibbs Free Energy 0.281727 Eh
Sum of electronic and zero-point Energies -1070.398952 Eh
Sum of electronic and thermal Energies -1070.364163 Eh
Sum of electronic and thermal Enthalpies -1070.363219 Eh
Sum of electronic and thermal Free Energies -1070.463715 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9516 -2.5743 -1.9954 3.3933

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2684 -117.3969 -79.1341 -1.1884 -15.7350 -23.5908

JOB |

Energies

Energy Value Units
SCF Done: -1070.74544230 Eh

Energy Value Units
HF -1070.7454423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9516 -2.5743 -1.9954 3.3933

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2684 -117.3969 -79.1341 -1.1884 -15.7350 -23.5908

JOB |

Energies

Energy Value Units
SCF Done: -1070.74544230 Eh

Energy Value Units
HF -1070.7454423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9516 -2.5743 -1.9954 3.3933

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2684 -117.3969 -79.1341 -1.1884 -15.7350 -23.5908

JOB |

Energies

Energy Value Units
SCF Done: -1070.78278082 Eh

Energy Value Units
HF -1070.7827808 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8697 -2.4608 -1.9466 3.2559

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7968 -115.4679 -78.5114 -0.8976 -15.2657 -22.6802

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