GENERAL INFO

Title: 000178862
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104317
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 16 Cl 1 F 3 N 2 O 4
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: -1977.92919651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3367 1.1350 1.1442 2.0939

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.0545 -155.5309 -179.0188 -11.7441 12.3875 -8.8793

JOB |

Energies

Energy Value Units
SCF Done: -1977.92915464 Eh
Zero-point correction 0.330362 Eh
Thermal correction to Energy 0.358937 Eh
Thermal correction to Enthalpy 0.359881 Eh
Thermal correction to Gibbs Free Energy 0.267807 Eh
Sum of electronic and zero-point Energies -1977.598793 Eh
Sum of electronic and thermal Energies -1977.570218 Eh
Sum of electronic and thermal Enthalpies -1977.569274 Eh
Sum of electronic and thermal Free Energies -1977.661347 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1200 -0.9551 1.4891 2.0938

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.1605 -151.0779 -184.0792 -10.2800 -11.6066 2.7884

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