GENERAL INFO

Title: 000157043
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95240
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 12 Cl 4 F 2 N 2 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: -3066.36033962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0068 -7.8280 1.2032 9.9401

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.5244 -201.2301 -197.1562 15.5521 35.2799 -3.6177

JOB |

Energies

Energy Value Units
SCF Done: -3066.36034660 Eh
Zero-point correction 0.267531 Eh
Thermal correction to Energy 0.295715 Eh
Thermal correction to Enthalpy 0.296659 Eh
Thermal correction to Gibbs Free Energy 0.201212 Eh
Sum of electronic and zero-point Energies -3066.092816 Eh
Sum of electronic and thermal Energies -3066.064632 Eh
Sum of electronic and thermal Enthalpies -3066.063688 Eh
Sum of electronic and thermal Free Energies -3066.159134 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1241 7.7461 1.1377 9.9398

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3239 -202.1960 -194.5058 22.7940 -35.0579 3.6266

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