GENERAL INFO

Title: 000067562
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41176
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 5 F 5
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: -806.231810301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1493 3.0903 -0.1057 4.4135

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3435 -73.1407 -78.1467 6.1517 -1.3594 -1.3160

JOB |

Energies

Energy Value Units
SCF Done: -806.231781358 Eh
Zero-point correction 0.113907 Eh
Thermal correction to Energy 0.125263 Eh
Thermal correction to Enthalpy 0.126207 Eh
Thermal correction to Gibbs Free Energy 0.075023 Eh
Sum of electronic and zero-point Energies -806.117875 Eh
Sum of electronic and thermal Energies -806.106518 Eh
Sum of electronic and thermal Enthalpies -806.105574 Eh
Sum of electronic and thermal Free Energies -806.156758 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5183 4.3767 0.2330 4.4134

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6064 -63.8789 -78.3720 4.3264 0.1513 -1.0400

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