GENERAL INFO

Title: /21H2O/21-agua/Neutral/gas CONF6
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495657
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: -1606.05344003 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3055 -3.6037 -1.0447 3.7644

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.6556 -129.0673 -138.1437 8.1904 -5.9906 1.7730

JOB |

Energies

Energy Value Units
SCF Done: -1606.05344003 Eh
Zero-point correction 0.541474 Eh
Thermal correction to Energy 0.589696 Eh
Thermal correction to Enthalpy 0.590641 Eh
Thermal correction to Gibbs Free Energy 0.462845 Eh
Sum of electronic and zero-point Energies -1605.511966 Eh
Sum of electronic and thermal Energies -1605.463744 Eh
Sum of electronic and thermal Enthalpies -1605.462799 Eh
Sum of electronic and thermal Free Energies -1605.590595 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3055 -3.6037 -1.0447 3.7644

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.6556 -129.0673 -138.1437 8.1904 -5.9906 1.7730

JOB |

Energies

Energy Value Units
SCF Done: -1606.05344003 Eh

Energy Value Units
HF -1606.05344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3055 -3.6037 -1.0447 3.7644

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.6556 -129.0673 -138.1437 8.1904 -5.9906 1.7730

JOB |

Energies

Energy Value Units
SCF Done: -1606.05344003 Eh

Energy Value Units
HF -1606.05344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3055 -3.6037 -1.0447 3.7644

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.6556 -129.0673 -138.1437 8.1904 -5.9906 1.7730

JOB |

Energies

Energy Value Units
SCF Done: -1606.11494885 Eh

Energy Value Units
HF -1606.1149489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2598 -3.3944 -0.9512 3.5347

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.4848 -127.8980 -136.7550 7.8941 -5.6807 1.7847

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