GENERAL INFO

Title: 000042057
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27002
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 Cl 2 N 1
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: -1284.43034330 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0532 0.0010 0.0009 0.0532

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8138 -84.0530 -79.6944 0.0932 0.0198 -0.9945

JOB |

Energies

Energy Value Units
SCF Done: -1284.43031550 Eh
Zero-point correction 0.150344 Eh
Thermal correction to Energy 0.161827 Eh
Thermal correction to Enthalpy 0.162771 Eh
Thermal correction to Gibbs Free Energy 0.112603 Eh
Sum of electronic and zero-point Energies -1284.279971 Eh
Sum of electronic and thermal Energies -1284.268488 Eh
Sum of electronic and thermal Enthalpies -1284.267544 Eh
Sum of electronic and thermal Free Energies -1284.317713 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0009 0.0531 0.0013 0.0531

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3017 -66.7979 -80.4466 -0.0098 -1.9237 -0.0017

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