GENERAL INFO

Title: 000186906
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112161
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 8 Cl 2 F 14 N 2 O 2
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: -3342.13473888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -2.6823 0.0003 2.6823

Quadrupole moment

XX YY ZZ XY XZ YZ
-308.8758 -243.1485 -244.2678 0.0006 1.6528 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -3342.13473642 Eh
Zero-point correction 0.261576 Eh
Thermal correction to Energy 0.299439 Eh
Thermal correction to Enthalpy 0.300383 Eh
Thermal correction to Gibbs Free Energy 0.183709 Eh
Sum of electronic and zero-point Energies -3341.873160 Eh
Sum of electronic and thermal Energies -3341.835297 Eh
Sum of electronic and thermal Enthalpies -3341.834353 Eh
Sum of electronic and thermal Free Energies -3341.951028 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.6823 -0.0001 2.6823

Quadrupole moment

XX YY ZZ XY XZ YZ
-308.9010 -243.5902 -244.2420 -0.0002 -1.0331 0.0001

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