GENERAL INFO

Title: /20H2O/water CONF208
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497074
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: -1529.64486221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.6885 -4.4026 -1.3908 11.6431

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0803 -114.0233 -157.9861 3.8359 -8.4422 -17.7938

JOB |

Energies

Energy Value Units
SCF Done: -1529.64486221 Eh
Zero-point correction 0.497079 Eh
Thermal correction to Energy 0.546539 Eh
Thermal correction to Enthalpy 0.547483 Eh
Thermal correction to Gibbs Free Energy 0.413840 Eh
Sum of electronic and zero-point Energies -1529.147783 Eh
Sum of electronic and thermal Energies -1529.098324 Eh
Sum of electronic and thermal Enthalpies -1529.097379 Eh
Sum of electronic and thermal Free Energies -1529.231022 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.6885 -4.4026 -1.3908 11.6431

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0803 -114.0233 -157.9861 3.8358 -8.4422 -17.7938

JOB |

Energies

Energy Value Units
SCF Done: -1529.64486221 Eh

Energy Value Units
HF -1529.6448622 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.6885 -4.4026 -1.3908 11.6431

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0803 -114.0233 -157.9861 3.8359 -8.4422 -17.7938

JOB |

Energies

Energy Value Units
SCF Done: -1529.64486221 Eh

Energy Value Units
HF -1529.6448622 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.6885 -4.4026 -1.3908 11.6431

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0803 -114.0233 -157.9861 3.8359 -8.4422 -17.7938

JOB |

Energies

Energy Value Units
SCF Done: -1529.69899643 Eh

Energy Value Units
HF -1529.6989964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.3086 -4.2739 -1.3333 11.2388

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9167 -112.9891 -155.6640 3.6910 -8.2724 -17.2848

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