GENERAL INFO

Title: 000014205
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9617
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 28 Cl 1 F 1 N 4 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: -1858.77819020 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8846 -1.7452 5.7443 6.0684

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.5395 -176.9743 -198.1730 2.3141 -16.4365 7.7431

JOB |

Energies

Energy Value Units
SCF Done: -1858.77826255 Eh
Zero-point correction 0.481917 Eh
Thermal correction to Energy 0.512025 Eh
Thermal correction to Enthalpy 0.512969 Eh
Thermal correction to Gibbs Free Energy 0.415683 Eh
Sum of electronic and zero-point Energies -1858.296345 Eh
Sum of electronic and thermal Energies -1858.266238 Eh
Sum of electronic and thermal Enthalpies -1858.265294 Eh
Sum of electronic and thermal Free Energies -1858.362579 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1177 -1.3959 -5.7995 6.0689

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.3669 -176.4864 -198.9840 0.2738 -17.0012 -6.1396

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