GENERAL INFO

Title: 000158052
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94906
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 13 Cl 2 F 6 N 1 O 3
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: -2643.52160005 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5739 -1.8768 -3.5760 4.7891

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.6088 -204.1034 -212.8904 -7.0151 -2.4688 -10.3235

JOB |

Energies

Energy Value Units
SCF Done: -2643.52157021 Eh
Zero-point correction 0.301691 Eh
Thermal correction to Energy 0.332785 Eh
Thermal correction to Enthalpy 0.333729 Eh
Thermal correction to Gibbs Free Energy 0.234492 Eh
Sum of electronic and zero-point Energies -2643.219880 Eh
Sum of electronic and thermal Energies -2643.188785 Eh
Sum of electronic and thermal Enthalpies -2643.187841 Eh
Sum of electronic and thermal Free Energies -2643.287078 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2740 1.6512 -3.8765 4.7880

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.0879 -204.7919 -213.4248 -2.7603 4.2514 12.5184

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