GENERAL INFO

Title: 000166145
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103694
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 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: -884.755706027 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0208 -0.3051 -0.0928 0.3196

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8708 -125.6133 -122.9741 -2.0280 4.6107 -0.3254

JOB |

Energies

Energy Value Units
SCF Done: -884.755615626 Eh
Zero-point correction 0.389905 Eh
Thermal correction to Energy 0.409926 Eh
Thermal correction to Enthalpy 0.410871 Eh
Thermal correction to Gibbs Free Energy 0.338041 Eh
Sum of electronic and zero-point Energies -884.365710 Eh
Sum of electronic and thermal Energies -884.345689 Eh
Sum of electronic and thermal Enthalpies -884.344745 Eh
Sum of electronic and thermal Free Energies -884.417575 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0191 -0.3102 0.0750 0.3197

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5001 -125.6640 -123.3019 1.8064 5.0303 0.0843

Report data Creative Commons License
This HTML file Creative Commons License