GENERAL INFO

Title: 000214077
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128163
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H27NO2
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: -1020.21690191 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6573 1.1163 -0.1770 1.3075

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.8982 -131.9691 -139.0845 -1.9116 -0.0423 -1.3083

JOB |

Energies

Energy Value Units
SCF Done: -1020.21676497 Eh
Zero-point correction 0.431763 Eh
Thermal correction to Energy 0.454413 Eh
Thermal correction to Enthalpy 0.455357 Eh
Thermal correction to Gibbs Free Energy 0.378656 Eh
Sum of electronic and zero-point Energies -1019.785002 Eh
Sum of electronic and thermal Energies -1019.762352 Eh
Sum of electronic and thermal Enthalpies -1019.761408 Eh
Sum of electronic and thermal Free Energies -1019.838109 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4118 -1.2290 0.1751 1.3080

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9791 -133.3341 -139.0516 3.1413 -0.3361 -1.3887

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