GENERAL INFO

Title: 000022022
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13961
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -807.512157932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3788 3.5084 -0.0449 3.5290

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9097 -115.8319 -120.8469 -0.2788 1.8762 1.3041

JOB |

Energies

Energy Value Units
SCF Done: -807.512192335 Eh
Zero-point correction 0.359920 Eh
Thermal correction to Energy 0.376882 Eh
Thermal correction to Enthalpy 0.377826 Eh
Thermal correction to Gibbs Free Energy 0.315362 Eh
Sum of electronic and zero-point Energies -807.152272 Eh
Sum of electronic and thermal Energies -807.135310 Eh
Sum of electronic and thermal Enthalpies -807.134366 Eh
Sum of electronic and thermal Free Energies -807.196831 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4444 -3.2158 0.1591 3.5289

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3082 -116.0346 -121.0946 -2.2894 -0.8350 1.6173

Report data Creative Commons License
This HTML file Creative Commons License