GENERAL INFO

Title: 000023662
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15924
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: -613.643795735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5465 1.0179 0.8852 1.4555

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1858 -82.8598 -87.8866 -5.4809 -2.4776 7.4034

JOB |

Energies

Energy Value Units
SCF Done: -613.643793966 Eh
Zero-point correction 0.262240 Eh
Thermal correction to Energy 0.275303 Eh
Thermal correction to Enthalpy 0.276247 Eh
Thermal correction to Gibbs Free Energy 0.221547 Eh
Sum of electronic and zero-point Energies -613.381554 Eh
Sum of electronic and thermal Energies -613.368491 Eh
Sum of electronic and thermal Enthalpies -613.367547 Eh
Sum of electronic and thermal Free Energies -613.422247 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5595 1.2912 -0.3719 1.4556

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3136 -79.1506 -91.5688 -5.4470 2.6715 -4.9433

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