GENERAL INFO

Title: 000196830
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117427
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 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: -749.676904830 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2499 2.6737 -0.0002 2.9514

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1639 -92.3547 -102.0559 -6.4647 0.0008 -0.0011

JOB |

Energies

Energy Value Units
SCF Done: -749.676917216 Eh
Zero-point correction 0.239057 Eh
Thermal correction to Energy 0.251841 Eh
Thermal correction to Enthalpy 0.252785 Eh
Thermal correction to Gibbs Free Energy 0.200565 Eh
Sum of electronic and zero-point Energies -749.437860 Eh
Sum of electronic and thermal Energies -749.425077 Eh
Sum of electronic and thermal Enthalpies -749.424132 Eh
Sum of electronic and thermal Free Energies -749.476352 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2301 2.6829 0.0002 2.9514

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3888 -92.6407 -102.0560 6.2817 0.0006 0.0007

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