GENERAL INFO

Title: 000189332
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117034
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 Cl 2 N 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: -1378.93455836 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7642 3.7652 -0.8667 6.1340

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4163 -97.0909 -90.8124 3.5724 -1.1688 0.2274

JOB |

Energies

Energy Value Units
SCF Done: -1378.93454311 Eh
Zero-point correction 0.192735 Eh
Thermal correction to Energy 0.206601 Eh
Thermal correction to Enthalpy 0.207545 Eh
Thermal correction to Gibbs Free Energy 0.151865 Eh
Sum of electronic and zero-point Energies -1378.741808 Eh
Sum of electronic and thermal Energies -1378.727942 Eh
Sum of electronic and thermal Enthalpies -1378.726998 Eh
Sum of electronic and thermal Free Energies -1378.782678 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5750 -4.9343 -0.7115 6.1346

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6571 -98.5547 -90.7554 3.2490 0.7914 -0.1268

Report data Creative Commons License
This HTML file Creative Commons License