GENERAL INFO

Title: 000053054
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33659
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 18 Cl 4 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: -2915.23950471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0116 0.0007 -1.9380 1.9380

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.9045 -216.7739 -209.7232 5.8188 -0.2369 0.0274

JOB |

Energies

Energy Value Units
SCF Done: -2915.23945295 Eh
Zero-point correction 0.357568 Eh
Thermal correction to Energy 0.385407 Eh
Thermal correction to Enthalpy 0.386351 Eh
Thermal correction to Gibbs Free Energy 0.292097 Eh
Sum of electronic and zero-point Energies -2914.881885 Eh
Sum of electronic and thermal Energies -2914.854046 Eh
Sum of electronic and thermal Enthalpies -2914.853102 Eh
Sum of electronic and thermal Free Energies -2914.947356 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0038 -1.9369 0.0013 1.9369

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.3645 -209.7683 -215.3232 -0.0708 -3.3546 0.0275

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