GENERAL INFO

Title: 000283061
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180546
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H27NO2
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: -982.239395309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8738 3.2361 1.2582 3.5804

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.6575 -137.5405 -136.3640 -13.5516 2.9775 -3.4549

JOB |

Energies

Energy Value Units
SCF Done: -982.239377401 Eh
Zero-point correction 0.429443 Eh
Thermal correction to Energy 0.450843 Eh
Thermal correction to Enthalpy 0.451787 Eh
Thermal correction to Gibbs Free Energy 0.377511 Eh
Sum of electronic and zero-point Energies -981.809934 Eh
Sum of electronic and thermal Energies -981.788535 Eh
Sum of electronic and thermal Enthalpies -981.787590 Eh
Sum of electronic and thermal Free Energies -981.861866 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2694 3.0941 1.2760 3.5795

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.4225 -134.4677 -136.5266 -11.7980 2.6827 -3.7131

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