GENERAL INFO

Title: 000017807
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11588
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 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: -924.035928790 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2181 -1.6855 3.4611 4.4430

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4876 -138.6929 -136.5437 -12.8982 6.7913 11.2369

JOB |

Energies

Energy Value Units
SCF Done: -924.035934066 Eh
Zero-point correction 0.418931 Eh
Thermal correction to Energy 0.440395 Eh
Thermal correction to Enthalpy 0.441339 Eh
Thermal correction to Gibbs Free Energy 0.367919 Eh
Sum of electronic and zero-point Energies -923.617003 Eh
Sum of electronic and thermal Energies -923.595539 Eh
Sum of electronic and thermal Enthalpies -923.594595 Eh
Sum of electronic and thermal Free Energies -923.668016 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3337 -1.6653 3.3939 4.4428

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1874 -138.3620 -136.2409 -13.5653 7.6830 10.7515

Report data Creative Commons License
This HTML file Creative Commons License