GENERAL INFO

Title: /21H2O/21-agua/Neutral/gas CONF1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495562
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: -1606.05130210 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1206 -1.1763 2.2316 4.8315

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8167 -139.3422 -146.9066 -4.2173 -12.3996 14.6491

JOB |

Energies

Energy Value Units
SCF Done: -1606.05130210 Eh
Zero-point correction 0.542408 Eh
Thermal correction to Energy 0.590232 Eh
Thermal correction to Enthalpy 0.591176 Eh
Thermal correction to Gibbs Free Energy 0.465539 Eh
Sum of electronic and zero-point Energies -1605.508894 Eh
Sum of electronic and thermal Energies -1605.461070 Eh
Sum of electronic and thermal Enthalpies -1605.460126 Eh
Sum of electronic and thermal Free Energies -1605.585763 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1206 -1.1763 2.2316 4.8315

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8167 -139.3423 -146.9066 -4.2173 -12.3996 14.6491

JOB |

Energies

Energy Value Units
SCF Done: -1606.05130210 Eh

Energy Value Units
HF -1606.0513021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1206 -1.1763 2.2316 4.8315

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8167 -139.3422 -146.9066 -4.2173 -12.3996 14.6491

JOB |

Energies

Energy Value Units
SCF Done: -1606.05130210 Eh

Energy Value Units
HF -1606.0513021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1206 -1.1763 2.2316 4.8315

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8167 -139.3422 -146.9066 -4.2173 -12.3996 14.6491

JOB |

Energies

Energy Value Units
SCF Done: -1606.11410064 Eh

Energy Value Units
HF -1606.1141006 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9030 -1.1098 2.0868 4.5628

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3287 -137.8426 -144.9808 -4.0347 -11.7993 13.9357

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