GENERAL INFO

Title: 000035589
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24341
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 7 Cl 4 N 3 O 1
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: -2501.87163605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1416 2.1078 0.1860 2.4043

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3484 -132.4716 -137.4828 -11.8200 -0.8779 -0.2942

JOB |

Energies

Energy Value Units
SCF Done: -2501.87165566 Eh
Zero-point correction 0.162434 Eh
Thermal correction to Energy 0.180564 Eh
Thermal correction to Enthalpy 0.181509 Eh
Thermal correction to Gibbs Free Energy 0.112908 Eh
Sum of electronic and zero-point Energies -2501.709222 Eh
Sum of electronic and thermal Energies -2501.691091 Eh
Sum of electronic and thermal Enthalpies -2501.690147 Eh
Sum of electronic and thermal Free Energies -2501.758747 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9566 2.2044 -0.0768 2.4042

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.8812 -128.9321 -137.4113 11.1734 -0.2100 0.1702

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