GENERAL INFO

Title: 000103573
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83617
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 F 1 N 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: -501.695877166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1756 0.5563 3.5269 3.5748

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6226 -63.2158 -62.4491 1.4014 10.4079 -3.4819

JOB |

Energies

Energy Value Units
SCF Done: -501.695877937 Eh
Zero-point correction 0.144019 Eh
Thermal correction to Energy 0.154083 Eh
Thermal correction to Enthalpy 0.155027 Eh
Thermal correction to Gibbs Free Energy 0.107583 Eh
Sum of electronic and zero-point Energies -501.551859 Eh
Sum of electronic and thermal Energies -501.541795 Eh
Sum of electronic and thermal Enthalpies -501.540851 Eh
Sum of electronic and thermal Free Energies -501.588295 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2462 3.5129 0.6150 3.5748

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8857 -61.0993 -63.9800 -9.3559 -3.3244 -4.9291

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