GENERAL INFO

Title: 000067990
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40770
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 5 F 3 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: -681.849377910 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9341 4.9943 -0.0109 5.3558

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9743 -66.7198 -70.3242 7.2389 -0.0245 0.0229

JOB |

Energies

Energy Value Units
SCF Done: -681.849377180 Eh
Zero-point correction 0.110664 Eh
Thermal correction to Energy 0.120061 Eh
Thermal correction to Enthalpy 0.121005 Eh
Thermal correction to Gibbs Free Energy 0.075528 Eh
Sum of electronic and zero-point Energies -681.738714 Eh
Sum of electronic and thermal Energies -681.729316 Eh
Sum of electronic and thermal Enthalpies -681.728372 Eh
Sum of electronic and thermal Free Energies -681.773849 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9714 4.9797 0.0060 5.3558

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3984 -66.3085 -70.3241 -7.9706 -0.0214 -0.0298

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