GENERAL INFO

Title: 000152445
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98745
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: -613.658135209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6396 1.5741 0.2011 1.7109

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2489 -75.9784 -92.1192 -6.0929 3.1451 -2.0313

JOB |

Energies

Energy Value Units
SCF Done: -613.658166727 Eh
Zero-point correction 0.263067 Eh
Thermal correction to Energy 0.276068 Eh
Thermal correction to Enthalpy 0.277012 Eh
Thermal correction to Gibbs Free Energy 0.223962 Eh
Sum of electronic and zero-point Energies -613.395100 Eh
Sum of electronic and thermal Energies -613.382098 Eh
Sum of electronic and thermal Enthalpies -613.381154 Eh
Sum of electronic and thermal Free Energies -613.434205 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5667 1.6007 0.2098 1.7109

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8435 -76.4959 -92.1244 -6.9994 3.1736 -1.8294

Report data Creative Commons License
This HTML file Creative Commons License