GENERAL INFO

Title: /21H2O/21-agua/Neutral/gas CONF152
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495568
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H42O21
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

JOB |

Energies

Energy Value Units
SCF Done: -1606.05356479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7547 1.7862 -0.7119 4.2185

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8056 -134.0417 -159.2710 2.1968 6.7307 2.7942

JOB |

Energies

Energy Value Units
SCF Done: -1606.05356479 Eh
Zero-point correction 0.541712 Eh
Thermal correction to Energy 0.589841 Eh
Thermal correction to Enthalpy 0.590785 Eh
Thermal correction to Gibbs Free Energy 0.463518 Eh
Sum of electronic and zero-point Energies -1605.511853 Eh
Sum of electronic and thermal Energies -1605.463724 Eh
Sum of electronic and thermal Enthalpies -1605.462780 Eh
Sum of electronic and thermal Free Energies -1605.590046 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7547 1.7862 -0.7119 4.2185

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8056 -134.0417 -159.2710 2.1968 6.7307 2.7942

JOB |

Energies

Energy Value Units
SCF Done: -1606.05356479 Eh

Energy Value Units
HF -1606.0535648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7547 1.7862 -0.7119 4.2185

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8056 -134.0417 -159.2710 2.1968 6.7307 2.7942

JOB |

Energies

Energy Value Units
SCF Done: -1606.05356479 Eh

Energy Value Units
HF -1606.0535648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7547 1.7862 -0.7119 4.2185

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8056 -134.0417 -159.2710 2.1968 6.7307 2.7942

JOB |

Energies

Energy Value Units
SCF Done: -1606.11516656 Eh

Energy Value Units
HF -1606.1151666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6310 1.6830 -0.6713 4.0580

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6597 -132.8597 -156.5798 1.9319 6.4271 2.7858

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