GENERAL INFO

Title: 000051564
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32307
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 17 Cl 1 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: -1687.24661099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7812 0.9631 0.5396 2.0956

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.3473 -182.9878 -156.0805 -10.7635 -4.9042 4.6402

JOB |

Energies

Energy Value Units
SCF Done: -1687.24661096 Eh
Zero-point correction 0.334473 Eh
Thermal correction to Energy 0.359320 Eh
Thermal correction to Enthalpy 0.360265 Eh
Thermal correction to Gibbs Free Energy 0.275233 Eh
Sum of electronic and zero-point Energies -1686.912138 Eh
Sum of electronic and thermal Energies -1686.887291 Eh
Sum of electronic and thermal Enthalpies -1686.886346 Eh
Sum of electronic and thermal Free Energies -1686.971378 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6047 1.3164 -0.2889 2.0956

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.5137 -174.3831 -160.1275 14.4592 -0.4341 -11.1526

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