GENERAL INFO

Title: 000137146
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71225
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 H 3 Cl 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -499.817571571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3371 0.0000 0.0001 2.3371

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.0163 -19.6857 -19.6854 0.0000 -0.0001 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -499.817571206 Eh
Zero-point correction 0.037048 Eh
Thermal correction to Energy 0.040110 Eh
Thermal correction to Enthalpy 0.041054 Eh
Thermal correction to Gibbs Free Energy 0.013280 Eh
Sum of electronic and zero-point Energies -499.780523 Eh
Sum of electronic and thermal Energies -499.777461 Eh
Sum of electronic and thermal Enthalpies -499.776517 Eh
Sum of electronic and thermal Free Energies -499.804291 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3371 0.0000 0.0000 2.3371

Quadrupole moment

XX YY ZZ XY XZ YZ
-17.7653 -19.6854 -19.6858 -0.0001 0.0001 0.0000

Report data Creative Commons License
This HTML file Creative Commons License