GENERAL INFO

Title: /21H2O/21-agua/Neutral/gas CONF37
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495653
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: -1606.05581192 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2311 -1.6754 2.5122 3.2609

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8061 -132.6489 -126.7031 -0.7727 11.7485 -3.8172

JOB |

Energies

Energy Value Units
SCF Done: -1606.05581192 Eh
Zero-point correction 0.541199 Eh
Thermal correction to Energy 0.589451 Eh
Thermal correction to Enthalpy 0.590395 Eh
Thermal correction to Gibbs Free Energy 0.462333 Eh
Sum of electronic and zero-point Energies -1605.514613 Eh
Sum of electronic and thermal Energies -1605.466361 Eh
Sum of electronic and thermal Enthalpies -1605.465417 Eh
Sum of electronic and thermal Free Energies -1605.593479 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2311 -1.6754 2.5122 3.2609

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8061 -132.6489 -126.7031 -0.7727 11.7485 -3.8172

JOB |

Energies

Energy Value Units
SCF Done: -1606.05581192 Eh

Energy Value Units
HF -1606.0558119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2311 -1.6754 2.5122 3.2609

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8061 -132.6489 -126.7031 -0.7727 11.7485 -3.8172

JOB |

Energies

Energy Value Units
SCF Done: -1606.05581192 Eh

Energy Value Units
HF -1606.0558119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2311 -1.6754 2.5122 3.2609

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8061 -132.6489 -126.7031 -0.7727 11.7485 -3.8172

JOB |

Energies

Energy Value Units
SCF Done: -1606.11613648 Eh

Energy Value Units
HF -1606.1161365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1791 -1.5641 2.3110 3.0295

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3181 -131.3768 -125.8925 -0.8916 11.2149 -3.6075

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