GENERAL INFO

Title: 000091867
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58777
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 F 2 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: -544.617809759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6797 2.8073 -0.6916 2.9700

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4641 -50.9841 -56.4703 4.8104 -2.4034 0.8765

JOB |

Energies

Energy Value Units
SCF Done: -544.617808344 Eh
Zero-point correction 0.113672 Eh
Thermal correction to Energy 0.122642 Eh
Thermal correction to Enthalpy 0.123586 Eh
Thermal correction to Gibbs Free Energy 0.079222 Eh
Sum of electronic and zero-point Energies -544.504137 Eh
Sum of electronic and thermal Energies -544.495166 Eh
Sum of electronic and thermal Enthalpies -544.494222 Eh
Sum of electronic and thermal Free Energies -544.538586 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6678 -2.8271 -0.6187 2.9700

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3595 -50.9940 -56.3930 4.8026 2.2072 -0.9600

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