GENERAL INFO

Title: 000143563
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77856
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -523.698402818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6083 0.6871 -0.2762 2.7113

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5725 -61.1667 -69.6144 -3.0088 0.4790 0.6432

JOB |

Energies

Energy Value Units
SCF Done: -523.698405003 Eh
Zero-point correction 0.164876 Eh
Thermal correction to Energy 0.173279 Eh
Thermal correction to Enthalpy 0.174223 Eh
Thermal correction to Gibbs Free Energy 0.131547 Eh
Sum of electronic and zero-point Energies -523.533529 Eh
Sum of electronic and thermal Energies -523.525126 Eh
Sum of electronic and thermal Enthalpies -523.524182 Eh
Sum of electronic and thermal Free Energies -523.566858 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6211 0.6568 0.2228 2.7113

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5339 -61.0738 -69.6106 2.8097 0.3993 -0.4919

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