GENERAL INFO

Title: 000058102
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35545
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 7 F 1 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: -669.003188760 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2292 0.2427 0.2755 0.4328

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4478 -84.2338 -84.6476 6.1434 6.3726 -1.4890

JOB |

Energies

Energy Value Units
SCF Done: -669.003205753 Eh
Zero-point correction 0.148667 Eh
Thermal correction to Energy 0.160952 Eh
Thermal correction to Enthalpy 0.161896 Eh
Thermal correction to Gibbs Free Energy 0.109126 Eh
Sum of electronic and zero-point Energies -668.854539 Eh
Sum of electronic and thermal Energies -668.842254 Eh
Sum of electronic and thermal Enthalpies -668.841310 Eh
Sum of electronic and thermal Free Energies -668.894080 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2129 -0.3769 -0.0061 0.4329

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6736 -86.7062 -82.9441 -8.2979 0.0594 0.0576

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