GENERAL INFO

Title: 000012261
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6507
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: -1116.22118571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0158 2.9086 0.0332 2.9089

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3160 -58.7627 -59.7134 -0.0847 7.0516 -0.0228

JOB |

Energies

Energy Value Units
SCF Done: -1116.22108780 Eh
Zero-point correction 0.139735 Eh
Thermal correction to Energy 0.148914 Eh
Thermal correction to Enthalpy 0.149858 Eh
Thermal correction to Gibbs Free Energy 0.104665 Eh
Sum of electronic and zero-point Energies -1116.081353 Eh
Sum of electronic and thermal Energies -1116.072174 Eh
Sum of electronic and thermal Enthalpies -1116.071230 Eh
Sum of electronic and thermal Free Energies -1116.116422 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0039 2.9091 2.9091

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5178 -56.5111 -57.7165 -6.6296 0.0045 -0.0017

Report data Creative Commons License
This HTML file Creative Commons License