GENERAL INFO

Title: 000050516
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32976
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 22 Cl 1 F 3 N 2 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: -2096.63659147 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3642 2.7959 -0.3521 3.1308

Quadrupole moment

XX YY ZZ XY XZ YZ
-249.9702 -196.4211 -202.0803 15.7265 -9.4137 1.7247

JOB |

Energies

Energy Value Units
SCF Done: -2096.63655564 Eh
Zero-point correction 0.420746 Eh
Thermal correction to Energy 0.452522 Eh
Thermal correction to Enthalpy 0.453466 Eh
Thermal correction to Gibbs Free Energy 0.354099 Eh
Sum of electronic and zero-point Energies -2096.215810 Eh
Sum of electronic and thermal Energies -2096.184033 Eh
Sum of electronic and thermal Enthalpies -2096.183089 Eh
Sum of electronic and thermal Free Energies -2096.282457 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5825 2.6893 0.2571 3.1310

Quadrupole moment

XX YY ZZ XY XZ YZ
-249.7984 -195.3891 -203.7205 -11.2702 -12.7381 -2.7022

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