GENERAL INFO

Title: 000052216
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34080
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 7 Cl 4 N 1 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: -2468.65819465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3289 4.2764 0.1427 4.4804

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2194 -138.3831 -139.7717 -3.6789 1.8704 2.1973

JOB |

Energies

Energy Value Units
SCF Done: -2468.65819023 Eh
Zero-point correction 0.166077 Eh
Thermal correction to Energy 0.183362 Eh
Thermal correction to Enthalpy 0.184307 Eh
Thermal correction to Gibbs Free Energy 0.117573 Eh
Sum of electronic and zero-point Energies -2468.492113 Eh
Sum of electronic and thermal Energies -2468.474828 Eh
Sum of electronic and thermal Enthalpies -2468.473884 Eh
Sum of electronic and thermal Free Energies -2468.540618 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2428 4.3040 -0.0643 4.4803

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.8162 -137.7887 -139.8229 4.6753 1.9349 -2.2167

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