GENERAL INFO

Title: 000049533
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33276
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: -884.834120116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3942 -0.5129 0.8338 2.5866

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5279 -125.3113 -134.5648 1.2516 -7.4050 -0.0797

JOB |

Energies

Energy Value Units
SCF Done: -884.834111048 Eh
Zero-point correction 0.392954 Eh
Thermal correction to Energy 0.412201 Eh
Thermal correction to Enthalpy 0.413145 Eh
Thermal correction to Gibbs Free Energy 0.343706 Eh
Sum of electronic and zero-point Energies -884.441157 Eh
Sum of electronic and thermal Energies -884.421910 Eh
Sum of electronic and thermal Enthalpies -884.420966 Eh
Sum of electronic and thermal Free Energies -884.490405 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3424 -0.7488 -0.8025 2.5868

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9301 -125.1432 -134.4608 -1.6374 -7.1861 -0.0930

Report data Creative Commons License
This HTML file Creative Commons License