GENERAL INFO

Title: /21H2O/21-agua/Neutral/gas CONF17
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495570
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: -1606.05260226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5379 3.2747 -3.6290 5.1243

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9979 -143.1185 -133.0778 2.6259 23.1986 -4.7575

JOB |

Energies

Energy Value Units
SCF Done: -1606.05260226 Eh
Zero-point correction 0.541182 Eh
Thermal correction to Energy 0.589576 Eh
Thermal correction to Enthalpy 0.590520 Eh
Thermal correction to Gibbs Free Energy 0.462679 Eh
Sum of electronic and zero-point Energies -1605.511421 Eh
Sum of electronic and thermal Energies -1605.463026 Eh
Sum of electronic and thermal Enthalpies -1605.462082 Eh
Sum of electronic and thermal Free Energies -1605.589924 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5379 3.2747 -3.6290 5.1243

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9979 -143.1185 -133.0778 2.6259 23.1986 -4.7575

JOB |

Energies

Energy Value Units
SCF Done: -1606.05260226 Eh

Energy Value Units
HF -1606.0526023 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5379 3.2747 -3.6290 5.1243

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9979 -143.1185 -133.0778 2.6259 23.1986 -4.7575

JOB |

Energies

Energy Value Units
SCF Done: -1606.05260226 Eh

Energy Value Units
HF -1606.0526023 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5379 3.2747 -3.6290 5.1243

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9979 -143.1185 -133.0778 2.6259 23.1986 -4.7575

JOB |

Energies

Energy Value Units
SCF Done: -1606.11377778 Eh

Energy Value Units
HF -1606.1137778 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4496 3.0767 -3.4527 4.8465

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6698 -141.4261 -131.7306 2.2709 22.0531 -4.5321

Report data Creative Commons License
This HTML file Creative Commons License