GENERAL INFO

Title: 000186396
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110455
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 4 Cl 3 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: -2450.90919976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7511 -0.0904 -1.8110 2.5208

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.0214 -153.4599 -138.9774 -0.1113 -3.1572 0.7305

JOB |

Energies

Energy Value Units
SCF Done: -2450.90919602 Eh
Zero-point correction 0.139492 Eh
Thermal correction to Energy 0.159837 Eh
Thermal correction to Enthalpy 0.160781 Eh
Thermal correction to Gibbs Free Energy 0.086659 Eh
Sum of electronic and zero-point Energies -2450.769704 Eh
Sum of electronic and thermal Energies -2450.749359 Eh
Sum of electronic and thermal Enthalpies -2450.748415 Eh
Sum of electronic and thermal Free Energies -2450.822537 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7339 -1.8287 0.0592 2.5208

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.6395 -138.7819 -153.4786 -4.1972 0.1422 -0.5144

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