GENERAL INFO

Title: 000282498
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180772
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12Cl2N2
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: -1455.11773640 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0749 3.3235 0.0149 6.0664

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8753 -97.9715 -104.6060 4.5635 -0.0427 -0.0013

JOB |

Energies

Energy Value Units
SCF Done: -1455.11773722 Eh
Zero-point correction 0.206537 Eh
Thermal correction to Energy 0.220402 Eh
Thermal correction to Enthalpy 0.221346 Eh
Thermal correction to Gibbs Free Energy 0.166278 Eh
Sum of electronic and zero-point Energies -1454.911200 Eh
Sum of electronic and thermal Energies -1454.897335 Eh
Sum of electronic and thermal Enthalpies -1454.896391 Eh
Sum of electronic and thermal Free Energies -1454.951459 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0912 -3.2986 0.0003 6.0664

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0178 -98.1346 -104.6057 -6.0796 0.0012 0.0040

Report data Creative Commons License
This HTML file Creative Commons License