GENERAL INFO

Title: 000042490
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31915
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 23 Cl 1 F 3 N 3 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: -1999.73338851 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5651 -2.3414 2.4542 4.2526

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.9586 -206.1964 -189.1234 10.6850 -0.7996 4.2526

JOB |

Energies

Energy Value Units
SCF Done: -1999.73335707 Eh
Zero-point correction 0.420060 Eh
Thermal correction to Energy 0.450278 Eh
Thermal correction to Enthalpy 0.451223 Eh
Thermal correction to Gibbs Free Energy 0.352982 Eh
Sum of electronic and zero-point Energies -1999.313297 Eh
Sum of electronic and thermal Energies -1999.283079 Eh
Sum of electronic and thermal Enthalpies -1999.282134 Eh
Sum of electronic and thermal Free Energies -1999.380375 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6526 -2.4322 2.2654 4.2526

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.1525 -205.7285 -187.6476 11.8484 -2.6211 2.8439

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