GENERAL INFO

Title: 000124990
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90506
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 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: -1491.99103791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8532 0.0007 -0.0021 2.8532

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6159 -105.4195 -113.1889 0.0043 -0.0158 4.2498

JOB |

Energies

Energy Value Units
SCF Done: -1491.99103394 Eh
Zero-point correction 0.191895 Eh
Thermal correction to Energy 0.206676 Eh
Thermal correction to Enthalpy 0.207621 Eh
Thermal correction to Gibbs Free Energy 0.149676 Eh
Sum of electronic and zero-point Energies -1491.799139 Eh
Sum of electronic and thermal Energies -1491.784357 Eh
Sum of electronic and thermal Enthalpies -1491.783413 Eh
Sum of electronic and thermal Free Energies -1491.841358 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8531 -0.0008 0.0017 2.8531

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8855 -105.7194 -112.8891 -0.0058 0.0120 4.5055

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