GENERAL INFO

Title: 000183435
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113346
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 4 Cl 3 F 1 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: -2088.99924464 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2503 -0.1593 0.0000 0.2967

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.6630 -115.8035 -123.8958 -1.7704 0.0001 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -2088.99925713 Eh
Zero-point correction 0.126356 Eh
Thermal correction to Energy 0.141319 Eh
Thermal correction to Enthalpy 0.142263 Eh
Thermal correction to Gibbs Free Energy 0.082829 Eh
Sum of electronic and zero-point Energies -2088.872901 Eh
Sum of electronic and thermal Energies -2088.857938 Eh
Sum of electronic and thermal Enthalpies -2088.856994 Eh
Sum of electronic and thermal Free Energies -2088.916428 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2441 -0.1688 0.0000 0.2968

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.6151 -116.0156 -123.8954 2.9706 0.0001 0.0008

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