GENERAL INFO

Title: 000071758
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46233
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 23 Cl 1 F 1 N 5 O 2
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: -1834.49969524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6666 2.2753 -1.3645 4.5258

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.2505 -186.7987 -186.1368 -16.6433 -1.7870 -4.6729

JOB |

Energies

Energy Value Units
SCF Done: -1834.49977342 Eh
Zero-point correction 0.424502 Eh
Thermal correction to Energy 0.451344 Eh
Thermal correction to Enthalpy 0.452288 Eh
Thermal correction to Gibbs Free Energy 0.364640 Eh
Sum of electronic and zero-point Energies -1834.075271 Eh
Sum of electronic and thermal Energies -1834.048429 Eh
Sum of electronic and thermal Enthalpies -1834.047485 Eh
Sum of electronic and thermal Free Energies -1834.135133 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3429 -3.0087 0.5067 4.5260

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.3769 -180.3287 -188.1554 10.4248 5.6021 -2.7733

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