GENERAL INFO

Title: 000211569
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126104
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: -1021.42273939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0323 -0.2343 -0.2369 4.0461

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.0869 -142.7076 -136.6124 2.2550 0.2323 -0.1062

JOB |

Energies

Energy Value Units
SCF Done: -1021.42273709 Eh
Zero-point correction 0.451224 Eh
Thermal correction to Energy 0.476557 Eh
Thermal correction to Enthalpy 0.477501 Eh
Thermal correction to Gibbs Free Energy 0.392531 Eh
Sum of electronic and zero-point Energies -1020.971513 Eh
Sum of electronic and thermal Energies -1020.946180 Eh
Sum of electronic and thermal Enthalpies -1020.945236 Eh
Sum of electronic and thermal Free Energies -1021.030206 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4452 -2.0811 0.4102 4.0458

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6758 -139.4943 -141.9500 -2.8000 -0.0759 2.3032

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