GENERAL INFO

Title: 000212579
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125322
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H29NO2
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: -1021.42179081 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1680 -2.3308 1.5469 3.0314

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3621 -142.6697 -134.0038 -1.4716 -1.1367 1.7827

JOB |

Energies

Energy Value Units
SCF Done: -1021.42180683 Eh
Zero-point correction 0.450713 Eh
Thermal correction to Energy 0.475760 Eh
Thermal correction to Enthalpy 0.476705 Eh
Thermal correction to Gibbs Free Energy 0.394726 Eh
Sum of electronic and zero-point Energies -1020.971093 Eh
Sum of electronic and thermal Energies -1020.946046 Eh
Sum of electronic and thermal Enthalpies -1020.945102 Eh
Sum of electronic and thermal Free Energies -1021.027081 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9577 0.5475 2.2485 3.0312

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.6650 -134.5648 -142.0757 -1.7876 -0.0444 2.4375

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