GENERAL INFO

Title: 000181000
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106421
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 14 Cl 1 F 5 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: -1915.54256544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8277 0.9923 0.3593 3.0182

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7153 -171.0575 -170.9148 -16.4627 -1.6643 2.7780

JOB |

Energies

Energy Value Units
SCF Done: -1915.54250426 Eh
Zero-point correction 0.288854 Eh
Thermal correction to Energy 0.315672 Eh
Thermal correction to Enthalpy 0.316616 Eh
Thermal correction to Gibbs Free Energy 0.227391 Eh
Sum of electronic and zero-point Energies -1915.253650 Eh
Sum of electronic and thermal Energies -1915.226832 Eh
Sum of electronic and thermal Enthalpies -1915.225888 Eh
Sum of electronic and thermal Free Energies -1915.315114 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8044 1.1077 0.1205 3.0176

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3105 -172.7074 -170.1949 -15.2438 -4.0006 4.2405

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