GENERAL INFO

Title: 000164182
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100655
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 17 F 1 N 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: -1018.47156730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2320 -3.8211 -0.9140 7.3671

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.7524 -138.3552 -132.9196 -26.6787 -6.5559 1.6959

JOB |

Energies

Energy Value Units
SCF Done: -1018.47155234 Eh
Zero-point correction 0.322682 Eh
Thermal correction to Energy 0.342161 Eh
Thermal correction to Enthalpy 0.343106 Eh
Thermal correction to Gibbs Free Energy 0.272082 Eh
Sum of electronic and zero-point Energies -1018.148870 Eh
Sum of electronic and thermal Energies -1018.129391 Eh
Sum of electronic and thermal Enthalpies -1018.128447 Eh
Sum of electronic and thermal Free Energies -1018.199470 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2289 -3.8972 0.5347 7.3670

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.9736 -136.6434 -134.7598 -27.0568 3.4891 3.5646

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