GENERAL INFO

Title: 000136399
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69653
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 Cl 2
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: -1116.21352430 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6497 0.6459 -0.0292 0.9166

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0281 -60.5318 -56.9054 4.9333 -2.0942 1.1120

JOB |

Energies

Energy Value Units
SCF Done: -1116.21352877 Eh
Zero-point correction 0.139989 Eh
Thermal correction to Energy 0.149115 Eh
Thermal correction to Enthalpy 0.150059 Eh
Thermal correction to Gibbs Free Energy 0.105199 Eh
Sum of electronic and zero-point Energies -1116.073539 Eh
Sum of electronic and thermal Energies -1116.064414 Eh
Sum of electronic and thermal Enthalpies -1116.063470 Eh
Sum of electronic and thermal Free Energies -1116.108330 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4302 0.8095 0.0173 0.9169

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9431 -57.6063 -56.4605 4.0916 -0.7186 -0.2270

Report data Creative Commons License
This HTML file Creative Commons License