GENERAL INFO

Title: 000064179
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40292
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 27 N 3 O 2
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: -1167.72640269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0496 0.1712 -1.6652 2.6463

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1593 -160.9505 -157.6068 10.9724 -7.6572 -0.3356

JOB |

Energies

Energy Value Units
SCF Done: -1167.72607972 Eh
Zero-point correction 0.452597 Eh
Thermal correction to Energy 0.474307 Eh
Thermal correction to Enthalpy 0.475251 Eh
Thermal correction to Gibbs Free Energy 0.403101 Eh
Sum of electronic and zero-point Energies -1167.273483 Eh
Sum of electronic and thermal Energies -1167.251773 Eh
Sum of electronic and thermal Enthalpies -1167.250829 Eh
Sum of electronic and thermal Free Energies -1167.322979 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0079 1.3472 -1.0772 2.6471

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0485 -158.6510 -159.3161 13.5756 1.5344 -2.0292

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