GENERAL INFO

Title: 000137095
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71269
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 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: -1346.94924220 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0014 2.4880 -3.5723 4.3533

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9456 -88.5429 -94.7519 0.0017 -0.0008 6.9071

JOB |

Energies

Energy Value Units
SCF Done: -1346.94924935 Eh
Zero-point correction 0.218691 Eh
Thermal correction to Energy 0.233197 Eh
Thermal correction to Enthalpy 0.234141 Eh
Thermal correction to Gibbs Free Energy 0.176249 Eh
Sum of electronic and zero-point Energies -1346.730559 Eh
Sum of electronic and thermal Energies -1346.716053 Eh
Sum of electronic and thermal Enthalpies -1346.715109 Eh
Sum of electronic and thermal Free Energies -1346.773001 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 2.8119 3.3234 4.3534

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9485 -88.2454 -92.5315 -0.0022 0.0004 -6.0240

Report data Creative Commons License
This HTML file Creative Commons License