GENERAL INFO

Title: 000215173
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127554
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: -1021.43753326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5492 0.6184 -2.5527 3.0494

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8519 -145.5482 -147.3717 -3.2821 -2.1663 2.7970

JOB |

Energies

Energy Value Units
SCF Done: -1021.43734274 Eh
Zero-point correction 0.453713 Eh
Thermal correction to Energy 0.477785 Eh
Thermal correction to Enthalpy 0.478729 Eh
Thermal correction to Gibbs Free Energy 0.396131 Eh
Sum of electronic and zero-point Energies -1020.983630 Eh
Sum of electronic and thermal Energies -1020.959558 Eh
Sum of electronic and thermal Enthalpies -1020.958614 Eh
Sum of electronic and thermal Free Energies -1021.041211 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3003 -0.6785 -2.6740 3.0499

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1829 -143.9406 -148.2177 -3.3016 -1.7457 0.9417

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