GENERAL INFO

Title: 000068009
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40750
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: -444.264205224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6961 -3.9598 -0.0001 4.3078

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7945 -48.6374 -52.9592 -1.9470 -0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -444.264200466 Eh
Zero-point correction 0.099203 Eh
Thermal correction to Energy 0.106485 Eh
Thermal correction to Enthalpy 0.107429 Eh
Thermal correction to Gibbs Free Energy 0.067160 Eh
Sum of electronic and zero-point Energies -444.164998 Eh
Sum of electronic and thermal Energies -444.157715 Eh
Sum of electronic and thermal Enthalpies -444.156771 Eh
Sum of electronic and thermal Free Energies -444.197041 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5607 4.0151 0.0001 4.3078

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6941 -48.4768 -52.9594 2.2137 0.0000 0.0001

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