GENERAL INFO

Title: 000072834
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45526
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 8 Cl 2 N 4 O 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: -1750.32121967 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5057 4.4933 0.0007 7.1065

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.1623 -122.4600 -130.8082 6.7182 0.0015 0.0013

JOB |

Energies

Energy Value Units
SCF Done: -1750.32121784 Eh
Zero-point correction 0.185835 Eh
Thermal correction to Energy 0.203250 Eh
Thermal correction to Enthalpy 0.204194 Eh
Thermal correction to Gibbs Free Energy 0.137346 Eh
Sum of electronic and zero-point Energies -1750.135383 Eh
Sum of electronic and thermal Energies -1750.117968 Eh
Sum of electronic and thermal Enthalpies -1750.117024 Eh
Sum of electronic and thermal Free Energies -1750.183872 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2519 -4.7880 0.0007 7.1068

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.2269 -119.8848 -130.8082 1.7209 -0.0014 -0.0018

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