GENERAL INFO

Title: 000186398
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110453
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 8 Cl 1 F 5 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: -1571.41354459 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4706 1.0473 2.8060 3.3366

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6805 -122.7959 -137.9207 10.6957 -4.4477 5.9517

JOB |

Energies

Energy Value Units
SCF Done: -1571.41358350 Eh
Zero-point correction 0.186009 Eh
Thermal correction to Energy 0.205471 Eh
Thermal correction to Enthalpy 0.206416 Eh
Thermal correction to Gibbs Free Energy 0.135646 Eh
Sum of electronic and zero-point Energies -1571.227574 Eh
Sum of electronic and thermal Energies -1571.208112 Eh
Sum of electronic and thermal Enthalpies -1571.207168 Eh
Sum of electronic and thermal Free Energies -1571.277937 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5182 2.9553 1.4592 3.3365

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3554 -132.0902 -119.5788 9.9561 -10.1551 -2.2831

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