GENERAL INFO

Title: 000148136
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80420
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 7 F 3 N 2 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: -906.615792997 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2564 0.4848 -0.0013 7.2726

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2491 -89.3293 -99.9985 -1.1193 0.0066 -0.0049

JOB |

Energies

Energy Value Units
SCF Done: -906.615767682 Eh
Zero-point correction 0.162875 Eh
Thermal correction to Energy 0.176499 Eh
Thermal correction to Enthalpy 0.177443 Eh
Thermal correction to Gibbs Free Energy 0.120586 Eh
Sum of electronic and zero-point Energies -906.452893 Eh
Sum of electronic and thermal Energies -906.439269 Eh
Sum of electronic and thermal Enthalpies -906.438324 Eh
Sum of electronic and thermal Free Energies -906.495182 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2114 -0.9404 -0.0007 7.2725

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2767 -89.5663 -99.9987 -1.5317 -0.0059 0.0015

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