GENERAL INFO

Title: 000136623
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69446
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 F 3 N 1 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: -853.704557840 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1744 1.6646 0.0007 3.5843

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7784 -85.7839 -97.1361 19.8008 -0.0077 -0.0024

JOB |

Energies

Energy Value Units
SCF Done: -853.704557957 Eh
Zero-point correction 0.188402 Eh
Thermal correction to Energy 0.202545 Eh
Thermal correction to Enthalpy 0.203489 Eh
Thermal correction to Gibbs Free Energy 0.146423 Eh
Sum of electronic and zero-point Energies -853.516156 Eh
Sum of electronic and thermal Energies -853.502013 Eh
Sum of electronic and thermal Enthalpies -853.501069 Eh
Sum of electronic and thermal Free Energies -853.558135 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1696 -1.6736 -0.0008 3.5843

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6324 -85.9470 -97.1361 -19.5769 -0.0010 -0.0014

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