GENERAL INFO

Title: 000278878
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174715
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H8F3NO2
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: -927.651165197 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6259 6.4760 -0.0053 7.4219

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3728 -101.0230 -100.1467 -12.0098 -0.0006 0.0028

JOB |

Energies

Energy Value Units
SCF Done: -927.651164890 Eh
Zero-point correction 0.171766 Eh
Thermal correction to Energy 0.185590 Eh
Thermal correction to Enthalpy 0.186534 Eh
Thermal correction to Gibbs Free Energy 0.131160 Eh
Sum of electronic and zero-point Energies -927.479399 Eh
Sum of electronic and thermal Energies -927.465575 Eh
Sum of electronic and thermal Enthalpies -927.464631 Eh
Sum of electronic and thermal Free Energies -927.520005 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6231 -6.4775 -0.0018 7.4219

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8693 -101.6875 -100.1467 -12.2866 0.0046 0.0019

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