GENERAL INFO

Title: /20H2O/water CONF14
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497072
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H40O20
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: -1529.64661461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0069 -5.2093 -3.5891 6.3260

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4170 -150.2125 -154.3544 0.7340 -6.4936 -22.2934

JOB |

Energies

Energy Value Units
SCF Done: -1529.64661461 Eh
Zero-point correction 0.496477 Eh
Thermal correction to Energy 0.546232 Eh
Thermal correction to Enthalpy 0.547177 Eh
Thermal correction to Gibbs Free Energy 0.412983 Eh
Sum of electronic and zero-point Energies -1529.150138 Eh
Sum of electronic and thermal Energies -1529.100382 Eh
Sum of electronic and thermal Enthalpies -1529.099438 Eh
Sum of electronic and thermal Free Energies -1529.233632 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0069 -5.2093 -3.5891 6.3260

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4170 -150.2126 -154.3544 0.7340 -6.4936 -22.2934

JOB |

Energies

Energy Value Units
SCF Done: -1529.64661461 Eh

Energy Value Units
HF -1529.6466146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0069 -5.2093 -3.5891 6.3260

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4170 -150.2125 -154.3544 0.7340 -6.4936 -22.2934

JOB |

Energies

Energy Value Units
SCF Done: -1529.64661461 Eh

Energy Value Units
HF -1529.6466146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0069 -5.2093 -3.5891 6.3260

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4170 -150.2125 -154.3544 0.7340 -6.4936 -22.2934

JOB |

Energies

Energy Value Units
SCF Done: -1529.69947323 Eh

Energy Value Units
HF -1529.6994732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0314 -5.0928 -3.5105 6.1856

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9290 -148.0286 -151.9785 0.6495 -6.2901 -21.4895

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