GENERAL INFO

Title: 000143536
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77876
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 8 F 2 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: -774.155513274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3744 -3.3517 0.1010 3.3741

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8195 -94.2142 -93.7777 -11.9219 12.4419 3.3069

JOB |

Energies

Energy Value Units
SCF Done: -774.155508187 Eh
Zero-point correction 0.170756 Eh
Thermal correction to Energy 0.183599 Eh
Thermal correction to Enthalpy 0.184543 Eh
Thermal correction to Gibbs Free Energy 0.130174 Eh
Sum of electronic and zero-point Energies -773.984752 Eh
Sum of electronic and thermal Energies -773.971909 Eh
Sum of electronic and thermal Enthalpies -773.970965 Eh
Sum of electronic and thermal Free Energies -774.025334 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3185 2.9187 -1.6625 3.3740

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9335 -98.5860 -91.7443 -15.3662 -3.3408 -1.8330

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