GENERAL INFO

Title: 000213382
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124852
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: -1020.23878070 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9309 0.0510 -0.3385 3.9457

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2071 -139.6316 -136.9849 -0.2549 1.0286 3.3013

JOB |

Energies

Energy Value Units
SCF Done: -1020.23880714 Eh
Zero-point correction 0.432907 Eh
Thermal correction to Energy 0.455689 Eh
Thermal correction to Enthalpy 0.456633 Eh
Thermal correction to Gibbs Free Energy 0.378437 Eh
Sum of electronic and zero-point Energies -1019.805900 Eh
Sum of electronic and thermal Energies -1019.783118 Eh
Sum of electronic and thermal Enthalpies -1019.782174 Eh
Sum of electronic and thermal Free Energies -1019.860370 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6930 -1.3191 -0.4324 3.9453

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7930 -135.5339 -141.7614 1.5465 -0.2608 -0.4689

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