GENERAL INFO

Title: /21H2O/21-agua/Neutral/gas CONF137
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495566
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: -1606.05481330 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4047 -0.2016 -1.2532 1.3322

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2753 -120.6721 -144.5002 5.9274 -3.0827 -1.3438

JOB |

Energies

Energy Value Units
SCF Done: -1606.05481330 Eh
Zero-point correction 0.540994 Eh
Thermal correction to Energy 0.589249 Eh
Thermal correction to Enthalpy 0.590193 Eh
Thermal correction to Gibbs Free Energy 0.462179 Eh
Sum of electronic and zero-point Energies -1605.513820 Eh
Sum of electronic and thermal Energies -1605.465565 Eh
Sum of electronic and thermal Enthalpies -1605.464620 Eh
Sum of electronic and thermal Free Energies -1605.592634 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4047 -0.2016 -1.2532 1.3322

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2754 -120.6721 -144.5002 5.9274 -3.0827 -1.3438

JOB |

Energies

Energy Value Units
SCF Done: -1606.05481330 Eh

Energy Value Units
HF -1606.0548133 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4047 -0.2016 -1.2532 1.3322

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2753 -120.6721 -144.5002 5.9274 -3.0827 -1.3438

JOB |

Energies

Energy Value Units
SCF Done: -1606.05481330 Eh

Energy Value Units
HF -1606.0548133 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4047 -0.2016 -1.2532 1.3322

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2753 -120.6721 -144.5002 5.9274 -3.0827 -1.3438

JOB |

Energies

Energy Value Units
SCF Done: -1606.11540217 Eh

Energy Value Units
HF -1606.1154022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4230 -0.1893 -1.1895 1.2766

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7444 -120.0976 -142.8614 5.7187 -2.8638 -1.3023

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