GENERAL INFO

Title: 000036967
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23467
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 Cl 2 F 4 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: -1891.65839342 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2610 1.0735 0.7101 7.3742

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4234 -116.4793 -120.0556 -0.8902 -0.7857 -3.6795

JOB |

Energies

Energy Value Units
SCF Done: -1891.65839447 Eh
Zero-point correction 0.163215 Eh
Thermal correction to Energy 0.181195 Eh
Thermal correction to Enthalpy 0.182139 Eh
Thermal correction to Gibbs Free Energy 0.115168 Eh
Sum of electronic and zero-point Energies -1891.495180 Eh
Sum of electronic and thermal Energies -1891.477200 Eh
Sum of electronic and thermal Enthalpies -1891.476255 Eh
Sum of electronic and thermal Free Energies -1891.543227 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2147 0.5238 -1.4302 7.3737

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1549 -114.3481 -122.5715 -0.1356 -1.0949 0.8585

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