GENERAL INFO

Title: 000074077
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41661
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 1 Cl 4 N 1 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: -2349.93085729 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6081 -0.0005 0.0001 0.6081

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9609 -125.3122 -110.2210 -0.0063 -0.0008 0.0017

JOB |

Energies

Energy Value Units
SCF Done: -2349.93085728 Eh
Zero-point correction 0.074766 Eh
Thermal correction to Energy 0.087861 Eh
Thermal correction to Enthalpy 0.088805 Eh
Thermal correction to Gibbs Free Energy 0.033599 Eh
Sum of electronic and zero-point Energies -2349.856091 Eh
Sum of electronic and thermal Energies -2349.842996 Eh
Sum of electronic and thermal Enthalpies -2349.842052 Eh
Sum of electronic and thermal Free Energies -2349.897258 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6081 -0.0004 0.0001 0.6081

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5897 -125.3122 -110.2210 -0.0020 -0.0008 0.0017

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