GENERAL INFO

Title: 000139176
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71473
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 9 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: -655.605774263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2116 2.5782 0.5030 2.6354

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.1536 -48.6717 -42.2806 -3.8247 -0.5533 -0.0114

JOB |

Energies

Energy Value Units
SCF Done: -655.605777362 Eh
Zero-point correction 0.125338 Eh
Thermal correction to Energy 0.133002 Eh
Thermal correction to Enthalpy 0.133946 Eh
Thermal correction to Gibbs Free Energy 0.092799 Eh
Sum of electronic and zero-point Energies -655.480439 Eh
Sum of electronic and thermal Energies -655.472775 Eh
Sum of electronic and thermal Enthalpies -655.471831 Eh
Sum of electronic and thermal Free Energies -655.512978 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0612 -2.6068 0.3831 2.6356

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.9777 -46.5755 -42.2568 -3.6475 0.2312 -0.5507

Report data Creative Commons License
This HTML file Creative Commons License