GENERAL INFO

Title: 000091741
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58888
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 8 Cl 2 F 6 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: -2466.98152565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6451 -8.0170 -0.4226 11.0859

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.9689 -183.8574 -182.6361 17.0998 25.7815 -4.7145

JOB |

Energies

Energy Value Units
SCF Done: -2466.98152499 Eh
Zero-point correction 0.220502 Eh
Thermal correction to Energy 0.247612 Eh
Thermal correction to Enthalpy 0.248556 Eh
Thermal correction to Gibbs Free Energy 0.157443 Eh
Sum of electronic and zero-point Energies -2466.761023 Eh
Sum of electronic and thermal Energies -2466.733913 Eh
Sum of electronic and thermal Enthalpies -2466.732969 Eh
Sum of electronic and thermal Free Energies -2466.824082 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6192 8.0420 0.4153 11.0859

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3531 -184.4216 -182.0069 -21.0521 -26.2547 -4.3289

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