GENERAL INFO

Title: 000011589
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7093
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 7 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: -616.357550490 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6770 -1.4952 -0.2320 3.0751

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.3447 -38.3385 -36.5327 -3.7371 -1.5211 -1.1961

JOB |

Energies

Energy Value Units
SCF Done: -616.357558022 Eh
Zero-point correction 0.097750 Eh
Thermal correction to Energy 0.104198 Eh
Thermal correction to Enthalpy 0.105142 Eh
Thermal correction to Gibbs Free Energy 0.067140 Eh
Sum of electronic and zero-point Energies -616.259808 Eh
Sum of electronic and thermal Energies -616.253360 Eh
Sum of electronic and thermal Enthalpies -616.252416 Eh
Sum of electronic and thermal Free Energies -616.290418 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7640 1.3475 0.0033 3.0750

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.3975 -37.8010 -36.2578 2.7988 0.9506 -0.7688

Report data Creative Commons License
This HTML file Creative Commons License