GENERAL INFO

Title: 000118803
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92949
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 6 F 4 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: -895.384957996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4777 0.2387 -1.7341 1.8145

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8775 -76.6318 -85.4088 -6.2728 -5.4589 4.6120

JOB |

Energies

Energy Value Units
SCF Done: -895.384951761 Eh
Zero-point correction 0.134027 Eh
Thermal correction to Energy 0.147685 Eh
Thermal correction to Enthalpy 0.148629 Eh
Thermal correction to Gibbs Free Energy 0.091476 Eh
Sum of electronic and zero-point Energies -895.250925 Eh
Sum of electronic and thermal Energies -895.237267 Eh
Sum of electronic and thermal Enthalpies -895.236323 Eh
Sum of electronic and thermal Free Energies -895.293476 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4831 0.2550 -1.7303 1.8145

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8119 -76.8680 -85.3790 -6.8524 -5.3554 4.4821

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