GENERAL INFO

Title: 000016862
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12124
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 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: -594.074650562 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6045 0.1716 1.1283 1.2915

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2782 -62.4267 -79.0554 -0.8173 2.8565 0.1636

JOB |

Energies

Energy Value Units
SCF Done: -594.074657126 Eh
Zero-point correction 0.161057 Eh
Thermal correction to Energy 0.172238 Eh
Thermal correction to Enthalpy 0.173182 Eh
Thermal correction to Gibbs Free Energy 0.122068 Eh
Sum of electronic and zero-point Energies -593.913600 Eh
Sum of electronic and thermal Energies -593.902419 Eh
Sum of electronic and thermal Enthalpies -593.901475 Eh
Sum of electronic and thermal Free Energies -593.952589 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6821 0.3622 -1.0351 1.2915

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9728 -67.0750 -75.1230 1.2177 -0.7346 7.6483

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