GENERAL INFO

Title: 000206631
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123947
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: -1020.22299013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3126 1.4789 2.3038 3.0361

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.8812 -135.6572 -151.5087 1.5168 -5.7567 -8.2389

JOB |

Energies

Energy Value Units
SCF Done: -1020.22283231 Eh
Zero-point correction 0.432419 Eh
Thermal correction to Energy 0.454591 Eh
Thermal correction to Enthalpy 0.455536 Eh
Thermal correction to Gibbs Free Energy 0.381112 Eh
Sum of electronic and zero-point Energies -1019.790414 Eh
Sum of electronic and thermal Energies -1019.768241 Eh
Sum of electronic and thermal Enthalpies -1019.767297 Eh
Sum of electronic and thermal Free Energies -1019.841720 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3146 2.5408 1.0207 3.0373

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.4088 -149.2161 -138.1118 -2.7035 -5.6584 -10.1093

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