GENERAL INFO

Title: 000206000
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124396
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H5F9O
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: -1204.26187993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8233 2.2276 -0.4979 4.4528

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7869 -92.2898 -94.1051 4.9957 -1.5529 0.3798

JOB |

Energies

Energy Value Units
SCF Done: -1204.26187952 Eh
Zero-point correction 0.114746 Eh
Thermal correction to Energy 0.131521 Eh
Thermal correction to Enthalpy 0.132465 Eh
Thermal correction to Gibbs Free Energy 0.068850 Eh
Sum of electronic and zero-point Energies -1204.147134 Eh
Sum of electronic and thermal Energies -1204.130358 Eh
Sum of electronic and thermal Enthalpies -1204.129414 Eh
Sum of electronic and thermal Free Energies -1204.193030 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6232 2.4708 -0.7733 4.4531

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8136 -91.9045 -93.1852 5.7874 -3.3157 -0.2976

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