GENERAL INFO

Title: 000197748
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120664
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 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: -580.194555893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3601 -0.2886 -0.9091 3.4928

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5602 -66.7928 -80.4806 1.1662 3.1188 0.6803

JOB |

Energies

Energy Value Units
SCF Done: -580.194557027 Eh
Zero-point correction 0.203188 Eh
Thermal correction to Energy 0.214268 Eh
Thermal correction to Enthalpy 0.215212 Eh
Thermal correction to Gibbs Free Energy 0.165865 Eh
Sum of electronic and zero-point Energies -579.991369 Eh
Sum of electronic and thermal Energies -579.980289 Eh
Sum of electronic and thermal Enthalpies -579.979345 Eh
Sum of electronic and thermal Free Energies -580.028692 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3672 0.2765 0.8863 3.4928

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9745 -66.8025 -80.5492 -1.1778 -2.9907 0.7606

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