GENERAL INFO

Title: 000107720
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84824
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 17 Cl 1 F 3 N 3 O 7
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: -2296.67831835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8658 1.3521 0.2813 7.9861

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.7495 -198.8260 -213.4817 21.2900 -4.7751 -15.2915

JOB |

Energies

Energy Value Units
SCF Done: -2296.67829250 Eh
Zero-point correction 0.364584 Eh
Thermal correction to Energy 0.397236 Eh
Thermal correction to Enthalpy 0.398181 Eh
Thermal correction to Gibbs Free Energy 0.295395 Eh
Sum of electronic and zero-point Energies -2296.313708 Eh
Sum of electronic and thermal Energies -2296.281056 Eh
Sum of electronic and thermal Enthalpies -2296.280112 Eh
Sum of electronic and thermal Free Energies -2296.382898 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7846 1.5897 -0.8097 7.9864

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.6656 -188.3058 -221.6832 -19.0064 3.9151 5.9830

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