GENERAL INFO

Title: 000068008
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40751
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 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: -445.454907715 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3962 -1.2856 -1.7583 3.2382

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.4985 -47.9936 -56.0053 6.5975 -5.0847 -1.7922

JOB |

Energies

Energy Value Units
SCF Done: -445.454907915 Eh
Zero-point correction 0.121500 Eh
Thermal correction to Energy 0.128792 Eh
Thermal correction to Enthalpy 0.129736 Eh
Thermal correction to Gibbs Free Energy 0.089606 Eh
Sum of electronic and zero-point Energies -445.333408 Eh
Sum of electronic and thermal Energies -445.326116 Eh
Sum of electronic and thermal Enthalpies -445.325172 Eh
Sum of electronic and thermal Free Energies -445.365302 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4035 1.2901 -1.7450 3.2382

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.6850 -47.9257 -56.1031 6.5884 4.8208 1.5587

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