GENERAL INFO

Title: 000068023
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40738
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 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: -444.265400643 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5465 1.7879 0.0006 2.3640

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1638 -42.3663 -52.9642 -4.3463 -0.0012 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -444.265401946 Eh
Zero-point correction 0.099275 Eh
Thermal correction to Energy 0.106556 Eh
Thermal correction to Enthalpy 0.107500 Eh
Thermal correction to Gibbs Free Energy 0.067257 Eh
Sum of electronic and zero-point Energies -444.166127 Eh
Sum of electronic and thermal Energies -444.158846 Eh
Sum of electronic and thermal Enthalpies -444.157902 Eh
Sum of electronic and thermal Free Energies -444.198145 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5339 1.7988 0.0006 2.3640

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1826 -42.4145 -52.9642 -4.5619 -0.0013 0.0001

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