GENERAL INFO

Title: 000021243
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14445
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: -655.612281711 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1237 -1.8692 1.0987 2.4421

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.1598 -46.0441 -44.3030 3.7603 -1.4125 1.5953

JOB |

Energies

Energy Value Units
SCF Done: -655.612290005 Eh
Zero-point correction 0.125511 Eh
Thermal correction to Energy 0.133130 Eh
Thermal correction to Enthalpy 0.134074 Eh
Thermal correction to Gibbs Free Energy 0.093592 Eh
Sum of electronic and zero-point Energies -655.486779 Eh
Sum of electronic and thermal Energies -655.479160 Eh
Sum of electronic and thermal Enthalpies -655.478216 Eh
Sum of electronic and thermal Free Energies -655.518698 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7046 1.3365 1.1276 2.4420

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.8484 -42.8552 -44.4385 2.7353 1.6830 -0.8579

Report data Creative Commons License
This HTML file Creative Commons License