GENERAL INFO

Title: 000034660
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28026
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 20 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: -730.170587474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0394 -0.0316 0.2105 2.0505

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0295 -101.7886 -107.2658 1.3792 -4.6611 1.2873

JOB |

Energies

Energy Value Units
SCF Done: -730.170606815 Eh
Zero-point correction 0.321552 Eh
Thermal correction to Energy 0.338808 Eh
Thermal correction to Enthalpy 0.339752 Eh
Thermal correction to Gibbs Free Energy 0.273670 Eh
Sum of electronic and zero-point Energies -729.849055 Eh
Sum of electronic and thermal Energies -729.831799 Eh
Sum of electronic and thermal Enthalpies -729.830855 Eh
Sum of electronic and thermal Free Energies -729.896937 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7009 1.0346 0.4911 2.0505

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3511 -102.7829 -108.4998 0.7567 2.7497 -3.1859

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