GENERAL INFO

Title: 000144098
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77464
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 Cl 1 F 11 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: -1901.20153914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6776 -0.6115 -0.8372 1.2385

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9691 -120.7299 -120.4936 -5.3771 -4.1710 -2.8389

JOB |

Energies

Energy Value Units
SCF Done: -1901.20150314 Eh
Zero-point correction 0.117943 Eh
Thermal correction to Energy 0.138756 Eh
Thermal correction to Enthalpy 0.139700 Eh
Thermal correction to Gibbs Free Energy 0.063343 Eh
Sum of electronic and zero-point Energies -1901.083561 Eh
Sum of electronic and thermal Energies -1901.062747 Eh
Sum of electronic and thermal Enthalpies -1901.061803 Eh
Sum of electronic and thermal Free Energies -1901.138161 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6871 -0.0849 1.0268 1.2384

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1410 -118.1463 -123.1830 2.5525 -6.2573 1.3414

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