GENERAL INFO

Title: 000055983
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36799
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 12 Cl 6
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: -3680.36684590 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 3.4838 -0.0002 3.4838

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.6525 -213.8398 -219.9125 0.0007 14.4247 -0.0021

JOB |

Energies

Energy Value Units
SCF Done: -3680.36683824 Eh
Zero-point correction 0.278299 Eh
Thermal correction to Energy 0.305212 Eh
Thermal correction to Enthalpy 0.306156 Eh
Thermal correction to Gibbs Free Energy 0.216020 Eh
Sum of electronic and zero-point Energies -3680.088539 Eh
Sum of electronic and thermal Energies -3680.061626 Eh
Sum of electronic and thermal Enthalpies -3680.060682 Eh
Sum of electronic and thermal Free Energies -3680.150818 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 3.4838 -0.0002 3.4838

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.3488 -212.4293 -220.2165 0.0014 14.2599 -0.0018

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