GENERAL INFO

Title: 000018832
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13360
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 29 N 1 O 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: -1097.56456479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0743 1.5252 -1.2607 1.9802

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9310 -154.6804 -149.2365 0.6090 -1.9773 8.8817

JOB |

Energies

Energy Value Units
SCF Done: -1097.56456643 Eh
Zero-point correction 0.466230 Eh
Thermal correction to Energy 0.491445 Eh
Thermal correction to Enthalpy 0.492389 Eh
Thermal correction to Gibbs Free Energy 0.406761 Eh
Sum of electronic and zero-point Energies -1097.098337 Eh
Sum of electronic and thermal Energies -1097.073121 Eh
Sum of electronic and thermal Enthalpies -1097.072177 Eh
Sum of electronic and thermal Free Energies -1097.157806 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0500 -1.4504 1.3473 1.9802

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9536 -153.6056 -150.3020 -0.5878 2.1510 9.1114

Report data Creative Commons License
This HTML file Creative Commons License