GENERAL INFO

Title: 000076176
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47484
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 4 Cl 8 N 2 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: -4361.33892884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0019 0.0132 0.0029 0.0136

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.3766 -185.1726 -194.1683 -0.4453 -0.0155 0.0997

JOB |

Energies

Energy Value Units
SCF Done: -4361.33889666 Eh
Zero-point correction 0.140421 Eh
Thermal correction to Energy 0.164804 Eh
Thermal correction to Enthalpy 0.165748 Eh
Thermal correction to Gibbs Free Energy 0.080936 Eh
Sum of electronic and zero-point Energies -4361.198476 Eh
Sum of electronic and thermal Energies -4361.174093 Eh
Sum of electronic and thermal Enthalpies -4361.173149 Eh
Sum of electronic and thermal Free Energies -4361.257961 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0021 -0.0131 0.0030 0.0136

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.3658 -185.1852 -194.1688 -0.2521 0.0079 -0.1162

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