GENERAL INFO

Title: 000186397
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110454
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 3 Cl 4 F 5 O 1
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: -2910.27704683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8398 2.7668 1.2487 3.5496

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.6127 -152.0149 -168.0053 4.4762 0.4257 4.5698

JOB |

Energies

Energy Value Units
SCF Done: -2910.27698866 Eh
Zero-point correction 0.130064 Eh
Thermal correction to Energy 0.151579 Eh
Thermal correction to Enthalpy 0.152523 Eh
Thermal correction to Gibbs Free Energy 0.076229 Eh
Sum of electronic and zero-point Energies -2910.146925 Eh
Sum of electronic and thermal Energies -2910.125410 Eh
Sum of electronic and thermal Enthalpies -2910.124465 Eh
Sum of electronic and thermal Free Energies -2910.200760 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2086 0.2397 2.7679 3.5492

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.6927 -169.0255 -151.2432 0.9947 -8.3139 -0.6822

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