GENERAL INFO

Title: 000294125
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190277
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H9ClF6O2
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: -1785.04295228 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1899 -0.6611 -1.9206 6.5147

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.8704 -137.9795 -147.5113 -7.2274 5.4085 -3.7921

JOB |

Energies

Energy Value Units
SCF Done: -1785.04297044 Eh
Zero-point correction 0.210432 Eh
Thermal correction to Energy 0.231670 Eh
Thermal correction to Enthalpy 0.232614 Eh
Thermal correction to Gibbs Free Energy 0.158395 Eh
Sum of electronic and zero-point Energies -1784.832538 Eh
Sum of electronic and thermal Energies -1784.811300 Eh
Sum of electronic and thermal Enthalpies -1784.810356 Eh
Sum of electronic and thermal Free Energies -1784.884576 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1665 0.1899 -2.0929 6.5148

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.8682 -136.5537 -148.6364 -9.1947 -3.1007 0.5470

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