GENERAL INFO

Title: 000016023
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11035
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 8 Cl 4 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: -2489.69857971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0009 0.0016 0.7897 0.7897

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5449 -130.0830 -137.9008 8.7189 0.0019 -0.0186

JOB |

Energies

Energy Value Units
SCF Done: -2489.69857824 Eh
Zero-point correction 0.175055 Eh
Thermal correction to Energy 0.193057 Eh
Thermal correction to Enthalpy 0.194001 Eh
Thermal correction to Gibbs Free Energy 0.126288 Eh
Sum of electronic and zero-point Energies -2489.523523 Eh
Sum of electronic and thermal Energies -2489.505521 Eh
Sum of electronic and thermal Enthalpies -2489.504577 Eh
Sum of electronic and thermal Free Energies -2489.572291 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0010 0.7888 0.7888

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6747 -133.9559 -137.6049 10.8170 0.0006 -0.0010

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