GENERAL INFO

Title: 000152010
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99056
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 F 1 N 1 O 2
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: -574.656775307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0169 0.7758 0.2566 1.3046

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5234 -53.8133 -65.3785 0.2302 -0.4510 -0.5723

JOB |

Energies

Energy Value Units
SCF Done: -574.656742460 Eh
Zero-point correction 0.118797 Eh
Thermal correction to Energy 0.128325 Eh
Thermal correction to Enthalpy 0.129269 Eh
Thermal correction to Gibbs Free Energy 0.083275 Eh
Sum of electronic and zero-point Energies -574.537945 Eh
Sum of electronic and thermal Energies -574.528418 Eh
Sum of electronic and thermal Enthalpies -574.527474 Eh
Sum of electronic and thermal Free Energies -574.573467 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0553 -0.7502 -0.1598 1.3046

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5024 -53.9334 -65.2208 -1.3078 -0.2893 -1.3090

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