GENERAL INFO

Title: 000149128
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84291
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 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: -612.404982091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1776 -2.9674 0.3728 2.9960

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9205 -76.3246 -94.6132 -0.1799 0.5200 -3.4867

JOB |

Energies

Energy Value Units
SCF Done: -612.404980863 Eh
Zero-point correction 0.238861 Eh
Thermal correction to Energy 0.251264 Eh
Thermal correction to Enthalpy 0.252208 Eh
Thermal correction to Gibbs Free Energy 0.200631 Eh
Sum of electronic and zero-point Energies -612.166120 Eh
Sum of electronic and thermal Energies -612.153717 Eh
Sum of electronic and thermal Enthalpies -612.152773 Eh
Sum of electronic and thermal Free Energies -612.204350 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1243 2.9709 -0.3672 2.9961

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9170 -76.7877 -94.6195 0.0099 -0.3061 -3.4983

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