GENERAL INFO

Title: 000261849
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168982
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H16Cl4O
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: -2914.03735233 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2981 1.6420 -0.0651 2.0941

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.7006 -217.0641 -202.8544 -7.0698 7.0389 -4.5276

JOB |

Energies

Energy Value Units
SCF Done: -2914.03742113 Eh
Zero-point correction 0.334812 Eh
Thermal correction to Energy 0.361937 Eh
Thermal correction to Enthalpy 0.362882 Eh
Thermal correction to Gibbs Free Energy 0.273860 Eh
Sum of electronic and zero-point Energies -2913.702610 Eh
Sum of electronic and thermal Energies -2913.675484 Eh
Sum of electronic and thermal Enthalpies -2913.674539 Eh
Sum of electronic and thermal Free Energies -2913.763561 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8090 0.5362 0.9089 2.0943

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.1113 -215.5136 -202.2621 -3.4009 7.5551 -4.4371

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