GENERAL INFO

Title: 000184269
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112775
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 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: -1261.24825425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -3.3514 -0.0001 3.3514

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.7381 -68.8398 -77.6414 -0.0009 -0.0609 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -1261.24825425 Eh
Zero-point correction 0.111967 Eh
Thermal correction to Energy 0.122256 Eh
Thermal correction to Enthalpy 0.123200 Eh
Thermal correction to Gibbs Free Energy 0.076508 Eh
Sum of electronic and zero-point Energies -1261.136287 Eh
Sum of electronic and thermal Energies -1261.125999 Eh
Sum of electronic and thermal Enthalpies -1261.125054 Eh
Sum of electronic and thermal Free Energies -1261.171746 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 3.3514 0.0000 3.3514

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.7381 -65.8728 -77.6414 0.0000 0.0553 0.0001

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