GENERAL INFO

Title: 000202883
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121048
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -806.291275236 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4113 0.4891 1.0537 1.2323

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5126 -114.6307 -118.0347 -2.0472 -3.9881 4.2284

JOB |

Energies

Energy Value Units
SCF Done: -806.291254420 Eh
Zero-point correction 0.333205 Eh
Thermal correction to Energy 0.350608 Eh
Thermal correction to Enthalpy 0.351552 Eh
Thermal correction to Gibbs Free Energy 0.287001 Eh
Sum of electronic and zero-point Energies -805.958050 Eh
Sum of electronic and thermal Energies -805.940646 Eh
Sum of electronic and thermal Enthalpies -805.939702 Eh
Sum of electronic and thermal Free Energies -806.004253 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3454 -0.6714 0.9737 1.2322

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4851 -112.2484 -119.3116 -4.4409 2.1122 -4.2526

Report data Creative Commons License
This HTML file Creative Commons License