GENERAL INFO

Title: 000076042
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47560
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 8 F 4 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: -935.624459059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7427 -0.5257 1.5767 4.0952

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6620 -87.8722 -100.7383 3.2453 -7.7221 -4.2238

JOB |

Energies

Energy Value Units
SCF Done: -935.624450637 Eh
Zero-point correction 0.171486 Eh
Thermal correction to Energy 0.185744 Eh
Thermal correction to Enthalpy 0.186688 Eh
Thermal correction to Gibbs Free Energy 0.128070 Eh
Sum of electronic and zero-point Energies -935.452964 Eh
Sum of electronic and thermal Energies -935.438707 Eh
Sum of electronic and thermal Enthalpies -935.437763 Eh
Sum of electronic and thermal Free Energies -935.496381 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7309 0.5839 -1.5844 4.0953

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5305 -88.1350 -100.5830 -3.1293 7.3953 -4.2379

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