GENERAL INFO

Title: 000187593
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111441
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: -1571.41911204 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1846 -0.0067 1.3599 1.3724

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.7860 -136.8495 -113.3168 0.0412 -7.4960 -0.1453

JOB |

Energies

Energy Value Units
SCF Done: -1571.41911287 Eh
Zero-point correction 0.185976 Eh
Thermal correction to Energy 0.205459 Eh
Thermal correction to Enthalpy 0.206403 Eh
Thermal correction to Gibbs Free Energy 0.135156 Eh
Sum of electronic and zero-point Energies -1571.233137 Eh
Sum of electronic and thermal Energies -1571.213654 Eh
Sum of electronic and thermal Enthalpies -1571.212710 Eh
Sum of electronic and thermal Free Energies -1571.283956 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2130 0.0058 -1.3557 1.3723

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.2185 -136.8502 -112.9771 0.0195 -7.2318 -0.0800

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