GENERAL INFO

Title: 000087092
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57147
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 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: -613.649013895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8268 1.9999 0.6276 2.2532

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3942 -76.9738 -94.9687 -4.6918 -0.3042 0.8974

JOB |

Energies

Energy Value Units
SCF Done: -613.649009158 Eh
Zero-point correction 0.263759 Eh
Thermal correction to Energy 0.276159 Eh
Thermal correction to Enthalpy 0.277103 Eh
Thermal correction to Gibbs Free Energy 0.225140 Eh
Sum of electronic and zero-point Energies -613.385250 Eh
Sum of electronic and thermal Energies -613.372851 Eh
Sum of electronic and thermal Enthalpies -613.371906 Eh
Sum of electronic and thermal Free Energies -613.423869 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7968 1.9858 0.7062 2.2532

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5157 -77.0296 -94.8806 -4.9814 -0.2816 1.4340

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