GENERAL INFO

Title: 000215163
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127560
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H31NO2
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: -1060.67868352 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2546 0.6556 1.9705 2.4263

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0536 -148.2608 -153.7637 -5.1737 -4.8493 -4.4357

JOB |

Energies

Energy Value Units
SCF Done: -1060.67861377 Eh
Zero-point correction 0.480576 Eh
Thermal correction to Energy 0.506040 Eh
Thermal correction to Enthalpy 0.506985 Eh
Thermal correction to Gibbs Free Energy 0.420515 Eh
Sum of electronic and zero-point Energies -1060.198038 Eh
Sum of electronic and thermal Energies -1060.172573 Eh
Sum of electronic and thermal Enthalpies -1060.171629 Eh
Sum of electronic and thermal Free Energies -1060.258099 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9454 1.0211 1.9873 2.4260

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3054 -150.5686 -153.6663 -2.6298 -2.7868 -5.7456

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