GENERAL INFO

Title: 000252008
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154640
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H13Cl6NO3
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: -3884.96898099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5968 -0.3999 -2.5673 4.4371

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.3651 -225.5012 -213.7814 -1.7245 -7.3720 0.7423

JOB |

Energies

Energy Value Units
SCF Done: -3884.96901464 Eh
Zero-point correction 0.296467 Eh
Thermal correction to Energy 0.325463 Eh
Thermal correction to Enthalpy 0.326407 Eh
Thermal correction to Gibbs Free Energy 0.234126 Eh
Sum of electronic and zero-point Energies -3884.672548 Eh
Sum of electronic and thermal Energies -3884.643552 Eh
Sum of electronic and thermal Enthalpies -3884.642607 Eh
Sum of electronic and thermal Free Energies -3884.734888 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6141 1.3932 -2.1647 4.4372

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.7423 -223.9573 -214.9712 -3.6017 3.4176 -4.4410

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