GENERAL INFO

Title: 000074439
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42148
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -821.448604795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8722 0.8409 1.5005 4.2371

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8025 -76.3166 -82.3527 3.0268 6.8382 3.4372

JOB |

Energies

Energy Value Units
SCF Done: -821.448618165 Eh
Zero-point correction 0.152214 Eh
Thermal correction to Energy 0.164872 Eh
Thermal correction to Enthalpy 0.165816 Eh
Thermal correction to Gibbs Free Energy 0.111371 Eh
Sum of electronic and zero-point Energies -821.296405 Eh
Sum of electronic and thermal Energies -821.283746 Eh
Sum of electronic and thermal Enthalpies -821.282802 Eh
Sum of electronic and thermal Free Energies -821.337247 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8423 0.9237 -1.5281 4.2369

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3054 -76.5729 -82.2132 -2.5731 6.6774 -3.4013

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