GENERAL INFO

Title: 000094659
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61616
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 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: -2239.08264860 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9346 -0.0005 1.9627 2.7559

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7452 -108.1109 -104.3323 -0.0025 5.1072 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -2239.08264855 Eh
Zero-point correction 0.108159 Eh
Thermal correction to Energy 0.122067 Eh
Thermal correction to Enthalpy 0.123011 Eh
Thermal correction to Gibbs Free Energy 0.066420 Eh
Sum of electronic and zero-point Energies -2238.974490 Eh
Sum of electronic and thermal Energies -2238.960582 Eh
Sum of electronic and thermal Enthalpies -2238.959638 Eh
Sum of electronic and thermal Free Energies -2239.016229 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -1.9283 1.9689 2.7559

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1110 -84.9770 -104.4270 0.0039 0.0007 5.2096

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