GENERAL INFO

Title: 000219488
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128860
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: -1020.25289229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2432 -1.4030 1.3243 1.9445

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7267 -147.6188 -138.4171 -1.8478 4.0956 1.9041

JOB |

Energies

Energy Value Units
SCF Done: -1020.25289344 Eh
Zero-point correction 0.430140 Eh
Thermal correction to Energy 0.454305 Eh
Thermal correction to Enthalpy 0.455249 Eh
Thermal correction to Gibbs Free Energy 0.375361 Eh
Sum of electronic and zero-point Energies -1019.822754 Eh
Sum of electronic and thermal Energies -1019.798589 Eh
Sum of electronic and thermal Enthalpies -1019.797644 Eh
Sum of electronic and thermal Free Energies -1019.877532 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3487 1.4851 1.2051 1.9441

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7028 -146.2294 -139.7286 -4.3109 -3.4274 -0.6445

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