GENERAL INFO

Title: 000030167
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21023
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 22 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: -731.398386559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8250 -0.1109 -1.2395 1.4931

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5825 -110.7048 -97.5516 3.4736 5.3630 4.8265

JOB |

Energies

Energy Value Units
SCF Done: -731.398428034 Eh
Zero-point correction 0.345809 Eh
Thermal correction to Energy 0.362233 Eh
Thermal correction to Enthalpy 0.363177 Eh
Thermal correction to Gibbs Free Energy 0.300657 Eh
Sum of electronic and zero-point Energies -731.052619 Eh
Sum of electronic and thermal Energies -731.036195 Eh
Sum of electronic and thermal Enthalpies -731.035251 Eh
Sum of electronic and thermal Free Energies -731.097771 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9167 -0.5020 1.0670 1.4936

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2044 -104.0276 -102.8722 -4.8864 2.6850 -8.5903

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