GENERAL INFO

Title: 000239085
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145004
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: -982.261777039 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4909 1.6307 1.5295 2.2890

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2027 -137.6923 -140.4327 -2.3547 2.7592 3.3392

JOB |

Energies

Energy Value Units
SCF Done: -982.261725469 Eh
Zero-point correction 0.424435 Eh
Thermal correction to Energy 0.448351 Eh
Thermal correction to Enthalpy 0.449295 Eh
Thermal correction to Gibbs Free Energy 0.368768 Eh
Sum of electronic and zero-point Energies -981.837290 Eh
Sum of electronic and thermal Energies -981.813375 Eh
Sum of electronic and thermal Enthalpies -981.812431 Eh
Sum of electronic and thermal Free Energies -981.892958 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4630 1.5202 1.6479 2.2893

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0380 -138.6578 -140.1673 -1.8786 1.2352 3.5755

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