GENERAL INFO

Title: 000092198
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60258
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 36 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: -930.025355826 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6743 2.6220 -0.2186 2.7161

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.1570 -145.2117 -140.2765 -2.5964 -4.7298 -0.8755

JOB |

Energies

Energy Value Units
SCF Done: -930.025372155 Eh
Zero-point correction 0.532757 Eh
Thermal correction to Energy 0.556216 Eh
Thermal correction to Enthalpy 0.557160 Eh
Thermal correction to Gibbs Free Energy 0.483123 Eh
Sum of electronic and zero-point Energies -929.492615 Eh
Sum of electronic and thermal Energies -929.469157 Eh
Sum of electronic and thermal Enthalpies -929.468212 Eh
Sum of electronic and thermal Free Energies -929.542249 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6796 -2.6172 -0.2568 2.7161

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.1877 -145.5282 -140.2802 -2.8215 4.6935 0.8137

Report data Creative Commons License
This HTML file Creative Commons License