GENERAL INFO

Title: 000190493
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116384
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 11 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: -638.137362336 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0838 -2.6835 0.2687 3.4082

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0240 -74.7336 -82.8631 12.4903 -0.0883 -1.4566

JOB |

Energies

Energy Value Units
SCF Done: -638.137361933 Eh
Zero-point correction 0.195027 Eh
Thermal correction to Energy 0.207284 Eh
Thermal correction to Enthalpy 0.208229 Eh
Thermal correction to Gibbs Free Energy 0.155489 Eh
Sum of electronic and zero-point Energies -637.942335 Eh
Sum of electronic and thermal Energies -637.930078 Eh
Sum of electronic and thermal Enthalpies -637.929133 Eh
Sum of electronic and thermal Free Energies -637.981873 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0423 -2.7070 -0.3420 3.4082

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4949 -75.3080 -82.8777 -12.8790 -0.7992 1.1478

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