GENERAL INFO

Title: 000073670
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43468
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 8 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: -1676.14644765 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0053 0.5337 0.0096 0.5338

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1274 -130.3280 -135.2697 -0.2699 -5.9765 0.0296

JOB |

Energies

Energy Value Units
SCF Done: -1676.14649318 Eh
Zero-point correction 0.187395 Eh
Thermal correction to Energy 0.203798 Eh
Thermal correction to Enthalpy 0.204743 Eh
Thermal correction to Gibbs Free Energy 0.140960 Eh
Sum of electronic and zero-point Energies -1675.959098 Eh
Sum of electronic and thermal Energies -1675.942695 Eh
Sum of electronic and thermal Enthalpies -1675.941751 Eh
Sum of electronic and thermal Free Energies -1676.005534 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0041 -0.0097 0.5338 0.5339

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3653 -132.0300 -130.2501 14.2740 0.0048 -0.0038

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