GENERAL INFO

Title: 000112338
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88098
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 6 Cl 4 N 2 O 3
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: -2634.94031186 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4472 0.0310 1.7457 1.8023

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.3784 -147.0113 -148.3083 -9.3536 -6.2483 -4.8593

JOB |

Energies

Energy Value Units
SCF Done: -2634.94028900 Eh
Zero-point correction 0.159270 Eh
Thermal correction to Energy 0.179386 Eh
Thermal correction to Enthalpy 0.180330 Eh
Thermal correction to Gibbs Free Energy 0.108228 Eh
Sum of electronic and zero-point Energies -2634.781019 Eh
Sum of electronic and thermal Energies -2634.760903 Eh
Sum of electronic and thermal Enthalpies -2634.759959 Eh
Sum of electronic and thermal Free Energies -2634.832061 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5535 -0.1452 1.7095 1.8027

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.6925 -147.1391 -148.5522 -8.9678 5.4240 5.6469

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