GENERAL INFO

Title: 000156623
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95469
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 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: -619.438240032 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0617 0.9290 -0.8725 1.2760

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9087 -84.1631 -82.3965 3.4952 1.1910 -3.6909

JOB |

Energies

Energy Value Units
SCF Done: -619.438252658 Eh
Zero-point correction 0.230059 Eh
Thermal correction to Energy 0.242609 Eh
Thermal correction to Enthalpy 0.243553 Eh
Thermal correction to Gibbs Free Energy 0.191078 Eh
Sum of electronic and zero-point Energies -619.208193 Eh
Sum of electronic and thermal Energies -619.195643 Eh
Sum of electronic and thermal Enthalpies -619.194699 Eh
Sum of electronic and thermal Free Energies -619.247175 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0770 -1.2616 0.1740 1.2759

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8940 -79.8238 -86.5241 -2.4131 -2.7577 -2.1558

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