GENERAL INFO

Title: 000181340
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106196
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 3 Cl 1 F 6 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: -1476.94915501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6276 0.6077 1.9651 2.1505

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6500 -105.3993 -97.8840 -1.7304 1.1855 5.4965

JOB |

Energies

Energy Value Units
SCF Done: -1476.94908473 Eh
Zero-point correction 0.094728 Eh
Thermal correction to Energy 0.110630 Eh
Thermal correction to Enthalpy 0.111574 Eh
Thermal correction to Gibbs Free Energy 0.048321 Eh
Sum of electronic and zero-point Energies -1476.854357 Eh
Sum of electronic and thermal Energies -1476.838455 Eh
Sum of electronic and thermal Enthalpies -1476.837511 Eh
Sum of electronic and thermal Free Energies -1476.900764 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0699 0.9142 1.9453 2.1506

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7656 -104.7078 -99.7399 -3.1749 -0.9160 5.6899

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