GENERAL INFO

Title: /21H2O/21-agua/Neutral/gas CONF18
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495572
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: -1606.05294634 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8145 -6.7768 -3.3878 8.0823

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0467 -155.0012 -121.6923 19.1366 6.5663 -1.2602

JOB |

Energies

Energy Value Units
SCF Done: -1606.05294634 Eh
Zero-point correction 0.540631 Eh
Thermal correction to Energy 0.589104 Eh
Thermal correction to Enthalpy 0.590048 Eh
Thermal correction to Gibbs Free Energy 0.461363 Eh
Sum of electronic and zero-point Energies -1605.512316 Eh
Sum of electronic and thermal Energies -1605.463843 Eh
Sum of electronic and thermal Enthalpies -1605.462898 Eh
Sum of electronic and thermal Free Energies -1605.591584 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8145 -6.7768 -3.3878 8.0823

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0467 -155.0013 -121.6923 19.1366 6.5663 -1.2601

JOB |

Energies

Energy Value Units
SCF Done: -1606.05294634 Eh

Energy Value Units
HF -1606.0529463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8145 -6.7768 -3.3878 8.0823

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0467 -155.0013 -121.6923 19.1366 6.5663 -1.2602

JOB |

Energies

Energy Value Units
SCF Done: -1606.05294634 Eh

Energy Value Units
HF -1606.0529463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8145 -6.7768 -3.3878 8.0823

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0467 -155.0013 -121.6923 19.1366 6.5663 -1.2602

JOB |

Energies

Energy Value Units
SCF Done: -1606.11398036 Eh

Energy Value Units
HF -1606.1139804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6964 -6.3970 -3.2084 7.6477

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9935 -152.5526 -121.2135 18.2722 6.2880 -0.9678

Report data Creative Commons License
This HTML file Creative Commons License