GENERAL INFO

Title: /20H2O/water CONF44
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497112
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: -1529.64873404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4229 4.1096 -4.8347 6.5029

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3645 -163.4150 -134.9327 -22.5618 15.2289 -3.7547

JOB |

Energies

Energy Value Units
SCF Done: -1529.64873404 Eh
Zero-point correction 0.497358 Eh
Thermal correction to Energy 0.546429 Eh
Thermal correction to Enthalpy 0.547373 Eh
Thermal correction to Gibbs Free Energy 0.415889 Eh
Sum of electronic and zero-point Energies -1529.151376 Eh
Sum of electronic and thermal Energies -1529.102305 Eh
Sum of electronic and thermal Enthalpies -1529.101361 Eh
Sum of electronic and thermal Free Energies -1529.232845 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4229 4.1096 -4.8347 6.5029

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3645 -163.4150 -134.9327 -22.5618 15.2289 -3.7547

JOB |

Energies

Energy Value Units
SCF Done: -1529.64873404 Eh

Energy Value Units
HF -1529.648734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4229 4.1096 -4.8347 6.5029

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3644 -163.4150 -134.9327 -22.5618 15.2289 -3.7547

JOB |

Energies

Energy Value Units
SCF Done: -1529.64873404 Eh

Energy Value Units
HF -1529.648734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4229 4.1096 -4.8347 6.5029

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3644 -163.4150 -134.9327 -22.5618 15.2289 -3.7547

JOB |

Energies

Energy Value Units
SCF Done: -1529.70197839 Eh

Energy Value Units
HF -1529.7019784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3744 4.0717 -4.6822 6.3554

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3535 -160.6392 -133.0493 -21.6494 14.7175 -3.5876

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