GENERAL INFO

Title: 000054209
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34911
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: -594.134281137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4235 5.4215 -0.0625 5.9389

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5299 -61.5090 -73.5309 -10.0920 0.1133 -0.1415

JOB |

Energies

Energy Value Units
SCF Done: -594.134288006 Eh
Zero-point correction 0.160426 Eh
Thermal correction to Energy 0.172189 Eh
Thermal correction to Enthalpy 0.173133 Eh
Thermal correction to Gibbs Free Energy 0.122093 Eh
Sum of electronic and zero-point Energies -593.973862 Eh
Sum of electronic and thermal Energies -593.962099 Eh
Sum of electronic and thermal Enthalpies -593.961155 Eh
Sum of electronic and thermal Free Energies -594.012195 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4738 5.3992 -0.0038 5.9389

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4375 -62.1290 -73.5326 9.9059 -0.0185 0.0009

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