GENERAL INFO

Title: 000091702
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59161
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 28 H 22 Cl 2 F 1 N 1 O 3
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: -2378.45370039 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7970 3.1354 -0.4554 4.2263

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.5888 -212.9494 -216.0042 6.1738 12.2157 -17.5104

JOB |

Energies

Energy Value Units
SCF Done: -2378.45365291 Eh
Zero-point correction 0.420860 Eh
Thermal correction to Energy 0.453357 Eh
Thermal correction to Enthalpy 0.454301 Eh
Thermal correction to Gibbs Free Energy 0.352065 Eh
Sum of electronic and zero-point Energies -2378.032793 Eh
Sum of electronic and thermal Energies -2378.000296 Eh
Sum of electronic and thermal Enthalpies -2377.999352 Eh
Sum of electronic and thermal Free Energies -2378.101588 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2513 2.6302 -0.6147 4.2269

Quadrupole moment

XX YY ZZ XY XZ YZ
-236.7121 -210.6026 -216.4233 -11.2744 7.1514 15.9600

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