GENERAL INFO

Title: 000156209
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94633
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 5 Cl 2 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: -1629.62715571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4220 1.1017 0.0000 1.7988

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7085 -102.7931 -112.4253 5.8145 0.0000 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1629.62715418 Eh
Zero-point correction 0.136060 Eh
Thermal correction to Energy 0.149648 Eh
Thermal correction to Enthalpy 0.150593 Eh
Thermal correction to Gibbs Free Energy 0.094718 Eh
Sum of electronic and zero-point Energies -1629.491094 Eh
Sum of electronic and thermal Energies -1629.477506 Eh
Sum of electronic and thermal Enthalpies -1629.476562 Eh
Sum of electronic and thermal Free Energies -1629.532436 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4264 1.0960 0.0000 1.7988

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8942 -102.7682 -112.4254 -6.6280 0.0000 0.0002

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