GENERAL INFO

Title: 000069933
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49620
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 6 F 12 O 2
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: -1807.63588411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1034 4.3104 -1.2554 4.9578

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9020 -138.1622 -152.5361 1.9844 -5.8627 -2.0886

JOB |

Energies

Energy Value Units
SCF Done: -1807.63587175 Eh
Zero-point correction 0.173015 Eh
Thermal correction to Energy 0.197828 Eh
Thermal correction to Enthalpy 0.198772 Eh
Thermal correction to Gibbs Free Energy 0.116448 Eh
Sum of electronic and zero-point Energies -1807.462857 Eh
Sum of electronic and thermal Energies -1807.438043 Eh
Sum of electronic and thermal Enthalpies -1807.437099 Eh
Sum of electronic and thermal Free Energies -1807.519424 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1038 -2.0619 -3.9882 4.9581

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.4011 -147.5823 -142.0009 -3.3131 5.4651 6.9631

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