GENERAL INFO

Title: 000050153
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33117
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 18 Cl 2 F 1 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: -2147.71477291 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4500 -2.6985 0.0439 3.6450

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.9490 -172.5138 -204.3534 -0.1204 -2.0557 13.5664

JOB |

Energies

Energy Value Units
SCF Done: -2147.71481998 Eh
Zero-point correction 0.341950 Eh
Thermal correction to Energy 0.369463 Eh
Thermal correction to Enthalpy 0.370408 Eh
Thermal correction to Gibbs Free Energy 0.279832 Eh
Sum of electronic and zero-point Energies -2147.372870 Eh
Sum of electronic and thermal Energies -2147.345356 Eh
Sum of electronic and thermal Enthalpies -2147.344412 Eh
Sum of electronic and thermal Free Energies -2147.434988 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7312 -2.6896 1.7474 3.6448

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.6050 -194.1551 -177.9620 -9.0998 -8.1457 -15.6595

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