GENERAL INFO

Title: 000015648
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11347
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 24 Cl 1 F 1 N 4 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: -1705.14217973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2403 3.9779 1.5709 4.8281

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.5235 -192.1547 -166.7603 2.0757 -9.3962 -5.6299

JOB |

Energies

Energy Value Units
SCF Done: -1705.14226962 Eh
Zero-point correction 0.421948 Eh
Thermal correction to Energy 0.448141 Eh
Thermal correction to Enthalpy 0.449085 Eh
Thermal correction to Gibbs Free Energy 0.363450 Eh
Sum of electronic and zero-point Energies -1704.720322 Eh
Sum of electronic and thermal Energies -1704.694129 Eh
Sum of electronic and thermal Enthalpies -1704.693185 Eh
Sum of electronic and thermal Free Energies -1704.778820 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6727 2.6379 -3.6805 4.8272

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.5399 -175.8171 -181.7719 -8.3594 -3.5505 15.4470

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