GENERAL INFO

Title: 000114390
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94151
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 31 N 1 O 1
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: -1023.60475415 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3301 -0.7703 -0.5962 1.6487

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9403 -148.3101 -140.6801 0.4957 0.7356 -1.4246

JOB |

Energies

Energy Value Units
SCF Done: -1023.60472315 Eh
Zero-point correction 0.481404 Eh
Thermal correction to Energy 0.507257 Eh
Thermal correction to Enthalpy 0.508201 Eh
Thermal correction to Gibbs Free Energy 0.424299 Eh
Sum of electronic and zero-point Energies -1023.123319 Eh
Sum of electronic and thermal Energies -1023.097466 Eh
Sum of electronic and thermal Enthalpies -1023.096522 Eh
Sum of electronic and thermal Free Energies -1023.180424 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2631 -0.8380 0.6487 1.6488

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.7719 -148.3093 -140.6664 -0.4968 0.8322 1.6024

Report data Creative Commons License
This HTML file Creative Commons License