GENERAL INFO

Title: 000067579
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41160
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 F 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: -561.796219272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6032 1.7131 -0.0012 1.8162

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0440 -77.5403 -71.8000 0.6327 -0.0032 -0.0284

JOB |

Energies

Energy Value Units
SCF Done: -561.796219917 Eh
Zero-point correction 0.169527 Eh
Thermal correction to Energy 0.178830 Eh
Thermal correction to Enthalpy 0.179774 Eh
Thermal correction to Gibbs Free Energy 0.134422 Eh
Sum of electronic and zero-point Energies -561.626693 Eh
Sum of electronic and thermal Energies -561.617390 Eh
Sum of electronic and thermal Enthalpies -561.616446 Eh
Sum of electronic and thermal Free Energies -561.661798 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5981 -1.7149 0.0082 1.8162

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0640 -77.4286 -71.8004 0.6806 -0.0015 0.0604

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