GENERAL INFO

Title: 000278839
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174751
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: -852.497975644 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7374 1.3872 0.0001 3.9866

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2882 -97.5718 -91.7931 -9.8051 -0.0005 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -852.497972282 Eh
Zero-point correction 0.165749 Eh
Thermal correction to Energy 0.178865 Eh
Thermal correction to Enthalpy 0.179809 Eh
Thermal correction to Gibbs Free Energy 0.125576 Eh
Sum of electronic and zero-point Energies -852.332223 Eh
Sum of electronic and thermal Energies -852.319108 Eh
Sum of electronic and thermal Enthalpies -852.318163 Eh
Sum of electronic and thermal Free Energies -852.372396 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7302 -1.4067 -0.0001 3.9866

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3353 -97.5879 -91.7930 9.9003 0.0008 0.0010

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