GENERAL INFO

Title: 000278843
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174749
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H8F3NO
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: -852.539754189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6890 0.7535 -0.1580 5.7408

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7273 -94.3481 -94.6826 -8.5712 -0.0809 -0.2211

JOB |

Energies

Energy Value Units
SCF Done: -852.539735373 Eh
Zero-point correction 0.167776 Eh
Thermal correction to Energy 0.180646 Eh
Thermal correction to Enthalpy 0.181590 Eh
Thermal correction to Gibbs Free Energy 0.128087 Eh
Sum of electronic and zero-point Energies -852.371959 Eh
Sum of electronic and thermal Energies -852.359090 Eh
Sum of electronic and thermal Enthalpies -852.358146 Eh
Sum of electronic and thermal Free Energies -852.411649 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6797 0.8356 0.0033 5.7408

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6811 -93.9263 -94.6749 9.2352 0.0129 -0.0056

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