GENERAL INFO

Title: 000285367
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179347
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9F3
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: -647.169800221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7657 0.1471 1.8250 3.3168

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7596 -63.8690 -70.8841 2.4671 5.8760 -0.9089

JOB |

Energies

Energy Value Units
SCF Done: -647.169802599 Eh
Zero-point correction 0.157172 Eh
Thermal correction to Energy 0.168676 Eh
Thermal correction to Enthalpy 0.169620 Eh
Thermal correction to Gibbs Free Energy 0.116635 Eh
Sum of electronic and zero-point Energies -647.012630 Eh
Sum of electronic and thermal Energies -647.001126 Eh
Sum of electronic and thermal Enthalpies -647.000182 Eh
Sum of electronic and thermal Free Energies -647.053168 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7636 0.2295 1.8195 3.3168

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9592 -63.9894 -70.7743 2.5416 5.5438 -1.0102

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