GENERAL INFO

Title: 000140466
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72689
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 8 F 2
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: -622.835466675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0345 0.0001 -4.3292 4.3293

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0624 -64.0510 -82.1894 0.0001 -0.0279 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -622.835467041 Eh
Zero-point correction 0.154494 Eh
Thermal correction to Energy 0.164252 Eh
Thermal correction to Enthalpy 0.165196 Eh
Thermal correction to Gibbs Free Energy 0.120297 Eh
Sum of electronic and zero-point Energies -622.680973 Eh
Sum of electronic and thermal Energies -622.671216 Eh
Sum of electronic and thermal Enthalpies -622.670271 Eh
Sum of electronic and thermal Free Energies -622.715170 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0028 0.0000 -4.3293 4.3293

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0629 -64.0510 -81.7029 0.0000 0.0053 0.0000

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