GENERAL INFO

Title: 000213786
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128316
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14Cl2N2
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: -1494.35120247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1137 -2.4865 0.4891 5.7072

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6443 -107.3096 -105.2177 1.2360 -2.3932 -0.1949

JOB |

Energies

Energy Value Units
SCF Done: -1494.35116652 Eh
Zero-point correction 0.235628 Eh
Thermal correction to Energy 0.251634 Eh
Thermal correction to Enthalpy 0.252579 Eh
Thermal correction to Gibbs Free Energy 0.190158 Eh
Sum of electronic and zero-point Energies -1494.115539 Eh
Sum of electronic and thermal Energies -1494.099532 Eh
Sum of electronic and thermal Enthalpies -1494.098588 Eh
Sum of electronic and thermal Free Energies -1494.161009 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2948 -1.8121 1.1243 5.7081

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2311 -106.5096 -106.1971 1.2455 -2.3904 0.8753

Report data Creative Commons License
This HTML file Creative Commons License