GENERAL INFO

Title: 000166285
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103708
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 12 Cl 3 F 2 N 7 O 7 S 2
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: -4052.07023757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.4286 -1.2721 4.3814 10.4744

Quadrupole moment

XX YY ZZ XY XZ YZ
-323.5844 -260.2569 -273.2555 28.5990 -25.5767 12.4714

JOB |

Energies

Energy Value Units
SCF Done: -4052.07022518 Eh
Zero-point correction 0.312442 Eh
Thermal correction to Energy 0.352932 Eh
Thermal correction to Enthalpy 0.353876 Eh
Thermal correction to Gibbs Free Energy 0.233551 Eh
Sum of electronic and zero-point Energies -4051.757783 Eh
Sum of electronic and thermal Energies -4051.717293 Eh
Sum of electronic and thermal Enthalpies -4051.716349 Eh
Sum of electronic and thermal Free Energies -4051.836674 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.4102 -1.3532 4.3981 10.4751

Quadrupole moment

XX YY ZZ XY XZ YZ
-316.6572 -267.3873 -266.3588 33.8009 -23.5576 14.2383

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