GENERAL INFO

Title: 000178084
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104840
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -1021.43436821 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2153 -0.0567 -0.9454 0.9712

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.6276 -144.7051 -143.4403 0.6862 -0.0972 -1.2254

JOB |

Energies

Energy Value Units
SCF Done: -1021.43431725 Eh
Zero-point correction 0.457279 Eh
Thermal correction to Energy 0.479752 Eh
Thermal correction to Enthalpy 0.480697 Eh
Thermal correction to Gibbs Free Energy 0.405124 Eh
Sum of electronic and zero-point Energies -1020.977039 Eh
Sum of electronic and thermal Energies -1020.954565 Eh
Sum of electronic and thermal Enthalpies -1020.953621 Eh
Sum of electronic and thermal Free Energies -1021.029193 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2205 -0.0728 -0.9431 0.9713

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.6127 -144.7318 -143.3928 0.7373 -0.0341 -1.2877

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