GENERAL INFO

Title: /21H2O/21-agua/Neutral/gas CONF11
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495564
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: -1606.05581185 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2297 -1.6763 2.5125 3.2611

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8002 -132.6495 -126.7019 -0.7693 11.7485 -3.8182

JOB |

Energies

Energy Value Units
SCF Done: -1606.05581185 Eh
Zero-point correction 0.541200 Eh
Thermal correction to Energy 0.589449 Eh
Thermal correction to Enthalpy 0.590393 Eh
Thermal correction to Gibbs Free Energy 0.462336 Eh
Sum of electronic and zero-point Energies -1605.514612 Eh
Sum of electronic and thermal Energies -1605.466363 Eh
Sum of electronic and thermal Enthalpies -1605.465419 Eh
Sum of electronic and thermal Free Energies -1605.593476 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2297 -1.6763 2.5125 3.2611

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8002 -132.6495 -126.7019 -0.7693 11.7485 -3.8182

JOB |

Energies

Energy Value Units
SCF Done: -1606.05581185 Eh

Energy Value Units
HF -1606.0558119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2297 -1.6763 2.5125 3.2611

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8002 -132.6495 -126.7019 -0.7693 11.7485 -3.8182

JOB |

Energies

Energy Value Units
SCF Done: -1606.05581185 Eh

Energy Value Units
HF -1606.0558119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2297 -1.6763 2.5125 3.2611

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8002 -132.6495 -126.7019 -0.7693 11.7485 -3.8182

JOB |

Energies

Energy Value Units
SCF Done: -1606.11613507 Eh

Energy Value Units
HF -1606.1161351 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1779 -1.5650 2.3113 3.0297

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3125 -131.3775 -125.8917 -0.8884 11.2147 -3.6082

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