GENERAL INFO

Title: 000067650
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41097
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 9 F 1 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: -674.996387556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9305 2.8422 0.7660 3.0872

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3771 -86.6094 -88.6357 3.0804 -3.4906 -0.5016

JOB |

Energies

Energy Value Units
SCF Done: -674.996389903 Eh
Zero-point correction 0.179167 Eh
Thermal correction to Energy 0.191070 Eh
Thermal correction to Enthalpy 0.192014 Eh
Thermal correction to Gibbs Free Energy 0.140149 Eh
Sum of electronic and zero-point Energies -674.817223 Eh
Sum of electronic and thermal Energies -674.805320 Eh
Sum of electronic and thermal Enthalpies -674.804376 Eh
Sum of electronic and thermal Free Energies -674.856241 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9194 -2.3888 -1.7261 3.0872

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8101 -88.4458 -87.8002 0.5690 2.9143 0.7381

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