GENERAL INFO

Title: 000024726
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16615
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 4 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: -1036.47925356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2204 -2.1349 0.0331 2.1465

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8025 -43.5386 -41.0777 -2.6231 -1.5661 -1.5220

JOB |

Energies

Energy Value Units
SCF Done: -1036.47925431 Eh
Zero-point correction 0.061158 Eh
Thermal correction to Energy 0.067119 Eh
Thermal correction to Enthalpy 0.068063 Eh
Thermal correction to Gibbs Free Energy 0.030219 Eh
Sum of electronic and zero-point Energies -1036.418096 Eh
Sum of electronic and thermal Energies -1036.412136 Eh
Sum of electronic and thermal Enthalpies -1036.411191 Eh
Sum of electronic and thermal Free Energies -1036.449035 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2550 2.1307 -0.0504 2.1465

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.9726 -42.7388 -40.9865 2.5043 1.2611 -1.3436

Report data Creative Commons License
This HTML file Creative Commons License