GENERAL INFO

Title: 000020023
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15236
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 27 Cl 1 F 1 N 3 O 1
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: -1652.27491161 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7687 -0.7711 1.4810 1.8382

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.8710 -163.0563 -179.0033 -15.2490 -12.6315 -1.9740

JOB |

Energies

Energy Value Units
SCF Done: -1652.27493385 Eh
Zero-point correction 0.449361 Eh
Thermal correction to Energy 0.476859 Eh
Thermal correction to Enthalpy 0.477803 Eh
Thermal correction to Gibbs Free Energy 0.389097 Eh
Sum of electronic and zero-point Energies -1651.825573 Eh
Sum of electronic and thermal Energies -1651.798075 Eh
Sum of electronic and thermal Enthalpies -1651.797131 Eh
Sum of electronic and thermal Free Energies -1651.885837 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6575 0.8795 -1.4746 1.8385

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.9914 -157.5490 -178.5310 13.1722 12.8240 0.4151

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