GENERAL INFO

Title: /20H2O/water CONF36
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497076
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: -1529.64696964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5237 -0.6289 -5.3594 6.4448

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8187 -134.1976 -160.7651 -14.0464 11.9842 -2.7901

JOB |

Energies

Energy Value Units
SCF Done: -1529.64696964 Eh
Zero-point correction 0.497313 Eh
Thermal correction to Energy 0.546674 Eh
Thermal correction to Enthalpy 0.547618 Eh
Thermal correction to Gibbs Free Energy 0.415674 Eh
Sum of electronic and zero-point Energies -1529.149657 Eh
Sum of electronic and thermal Energies -1529.100295 Eh
Sum of electronic and thermal Enthalpies -1529.099351 Eh
Sum of electronic and thermal Free Energies -1529.231295 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5237 -0.6289 -5.3594 6.4448

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8187 -134.1975 -160.7650 -14.0464 11.9842 -2.7901

JOB |

Energies

Energy Value Units
SCF Done: -1529.64696964 Eh

Energy Value Units
HF -1529.6469696 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5237 -0.6289 -5.3594 6.4448

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8188 -134.1976 -160.7651 -14.0464 11.9842 -2.7901

JOB |

Energies

Energy Value Units
SCF Done: -1529.64696964 Eh

Energy Value Units
HF -1529.6469696 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5237 -0.6289 -5.3594 6.4448

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8188 -134.1976 -160.7651 -14.0464 11.9842 -2.7901

JOB |

Energies

Energy Value Units
SCF Done: -1529.69980199 Eh

Energy Value Units
HF -1529.699802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4764 -0.5880 -5.2394 6.3153

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3493 -132.2688 -158.1606 -13.3902 11.3696 -2.7955

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