GENERAL INFO

Title: /20H2O/gas CONF36
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497062
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H40O20
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: -1529.57832688 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9064 2.3725 2.7595 5.3389

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8723 -105.6031 -140.7095 12.4159 8.8898 4.2410

JOB |

Energies

Energy Value Units
SCF Done: -1529.57832688 Eh
Zero-point correction 0.514906 Eh
Thermal correction to Energy 0.560747 Eh
Thermal correction to Enthalpy 0.561692 Eh
Thermal correction to Gibbs Free Energy 0.438119 Eh
Sum of electronic and zero-point Energies -1529.063421 Eh
Sum of electronic and thermal Energies -1529.017579 Eh
Sum of electronic and thermal Enthalpies -1529.016635 Eh
Sum of electronic and thermal Free Energies -1529.140208 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9064 2.3725 2.7594 5.3389

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8724 -105.6031 -140.7095 12.4159 8.8898 4.2410

JOB |

Energies

Energy Value Units
SCF Done: -1529.57832688 Eh

Energy Value Units
HF -1529.5783269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9064 2.3725 2.7594 5.3389

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8724 -105.6031 -140.7095 12.4159 8.8898 4.2410

JOB |

Energies

Energy Value Units
SCF Done: -1529.57832688 Eh

Energy Value Units
HF -1529.5783269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9064 2.3725 2.7594 5.3389

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8724 -105.6031 -140.7095 12.4159 8.8898 4.2410

JOB |

Energies

Energy Value Units
SCF Done: -1529.63525905 Eh

Energy Value Units
HF -1529.635259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7202 2.2578 2.6404 5.0901

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5599 -105.4726 -138.9559 11.7227 8.4757 4.0392

Report data Creative Commons License
This HTML file Creative Commons License