GENERAL INFO

Title: 000091708
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59000
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 9 Cl 3 F 5 N 3 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: -3034.71415473 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6175 -0.2099 -7.4800 9.9892

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.0073 -219.2716 -221.1806 -15.9462 43.1478 1.5546

JOB |

Energies

Energy Value Units
SCF Done: -3034.71412814 Eh
Zero-point correction 0.258207 Eh
Thermal correction to Energy 0.289284 Eh
Thermal correction to Enthalpy 0.290228 Eh
Thermal correction to Gibbs Free Energy 0.186832 Eh
Sum of electronic and zero-point Energies -3034.455921 Eh
Sum of electronic and thermal Energies -3034.424844 Eh
Sum of electronic and thermal Enthalpies -3034.423900 Eh
Sum of electronic and thermal Free Energies -3034.527296 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6420 1.9645 7.1980 9.9893

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.6200 -219.9921 -220.3153 29.6097 39.6808 -0.9672

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