GENERAL INFO

Title: 000060149
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37390
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 26 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: -1782.50777194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4895 -1.9117 1.1094 3.3291

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.3796 -214.3602 -190.3772 25.8306 -17.2403 6.0608

JOB |

Energies

Energy Value Units
SCF Done: -1782.50774867 Eh
Zero-point correction 0.458373 Eh
Thermal correction to Energy 0.486273 Eh
Thermal correction to Enthalpy 0.487218 Eh
Thermal correction to Gibbs Free Energy 0.395235 Eh
Sum of electronic and zero-point Energies -1782.049375 Eh
Sum of electronic and thermal Energies -1782.021475 Eh
Sum of electronic and thermal Enthalpies -1782.020531 Eh
Sum of electronic and thermal Free Energies -1782.112514 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4880 2.0625 -0.7985 3.3290

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.8116 -216.5058 -189.0932 -27.5524 12.8621 2.2139

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