GENERAL INFO

Title: 000184490
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112645
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 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: -684.162048952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0527 0.4017 -0.0610 6.0663

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1361 -73.5641 -68.9510 4.7294 -0.3857 0.9147

JOB |

Energies

Energy Value Units
SCF Done: -684.162016731 Eh
Zero-point correction 0.151683 Eh
Thermal correction to Energy 0.164462 Eh
Thermal correction to Enthalpy 0.165406 Eh
Thermal correction to Gibbs Free Energy 0.109841 Eh
Sum of electronic and zero-point Energies -684.010334 Eh
Sum of electronic and thermal Energies -683.997555 Eh
Sum of electronic and thermal Enthalpies -683.996610 Eh
Sum of electronic and thermal Free Energies -684.052176 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0479 0.4426 0.1677 6.0664

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7732 -73.5852 -68.8002 5.2490 -0.1295 0.4494

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