GENERAL INFO

Title: /21H2O/21-agua/Neutral/gas CONF28
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495574
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: -1606.05538690 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3267 -2.4384 2.0623 5.3776

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5015 -134.8249 -137.3275 19.4369 -8.8809 6.7786

JOB |

Energies

Energy Value Units
SCF Done: -1606.05538690 Eh
Zero-point correction 0.541567 Eh
Thermal correction to Energy 0.589538 Eh
Thermal correction to Enthalpy 0.590482 Eh
Thermal correction to Gibbs Free Energy 0.462968 Eh
Sum of electronic and zero-point Energies -1605.513820 Eh
Sum of electronic and thermal Energies -1605.465849 Eh
Sum of electronic and thermal Enthalpies -1605.464905 Eh
Sum of electronic and thermal Free Energies -1605.592419 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3267 -2.4384 2.0623 5.3776

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5015 -134.8249 -137.3275 19.4369 -8.8809 6.7786

JOB |

Energies

Energy Value Units
SCF Done: -1606.05538690 Eh

Energy Value Units
HF -1606.0553869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3267 -2.4384 2.0623 5.3776

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5015 -134.8249 -137.3275 19.4369 -8.8809 6.7786

JOB |

Energies

Energy Value Units
SCF Done: -1606.05538690 Eh

Energy Value Units
HF -1606.0553869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3267 -2.4384 2.0623 5.3776

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5015 -134.8249 -137.3275 19.4369 -8.8809 6.7786

JOB |

Energies

Energy Value Units
SCF Done: -1606.11652167 Eh

Energy Value Units
HF -1606.1165217 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0845 -2.3975 1.9096 5.1066

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5804 -133.5385 -135.8950 18.4999 -8.4551 6.5498

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