GENERAL INFO

Title: 000205999
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124397
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: -1204.26873863 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3386 -0.2663 -1.0810 4.4792

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8777 -92.7599 -93.8872 0.5821 2.0100 -0.3375

JOB |

Energies

Energy Value Units
SCF Done: -1204.26873055 Eh
Zero-point correction 0.114763 Eh
Thermal correction to Energy 0.130588 Eh
Thermal correction to Enthalpy 0.131532 Eh
Thermal correction to Gibbs Free Energy 0.071396 Eh
Sum of electronic and zero-point Energies -1204.153968 Eh
Sum of electronic and thermal Energies -1204.138143 Eh
Sum of electronic and thermal Enthalpies -1204.137199 Eh
Sum of electronic and thermal Free Energies -1204.197334 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3330 0.0805 -1.1312 4.4790

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0724 -93.0103 -93.5741 -0.4272 -2.2402 0.7047

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