GENERAL INFO

Title: 000152490
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98720
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 Cl 2 N 4
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: -1601.29620614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7717 -2.8590 1.4655 3.6689

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9726 -102.9773 -122.0294 -19.6653 1.6348 -2.8931

JOB |

Energies

Energy Value Units
SCF Done: -1601.29623574 Eh
Zero-point correction 0.201098 Eh
Thermal correction to Energy 0.216988 Eh
Thermal correction to Enthalpy 0.217932 Eh
Thermal correction to Gibbs Free Energy 0.155676 Eh
Sum of electronic and zero-point Energies -1601.095138 Eh
Sum of electronic and thermal Energies -1601.079248 Eh
Sum of electronic and thermal Enthalpies -1601.078304 Eh
Sum of electronic and thermal Free Energies -1601.140559 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8216 2.9053 1.3045 3.6689

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5884 -101.7674 -122.1362 -20.1940 -2.2099 1.7076

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