GENERAL INFO

Title: 000213108
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125040
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H29NO2
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: -1059.50780451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8320 -0.7504 1.1345 1.5945

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.6962 -145.8488 -146.0460 6.0798 2.8203 3.4526

JOB |

Energies

Energy Value Units
SCF Done: -1059.50776518 Eh
Zero-point correction 0.457262 Eh
Thermal correction to Energy 0.483251 Eh
Thermal correction to Enthalpy 0.484195 Eh
Thermal correction to Gibbs Free Energy 0.398368 Eh
Sum of electronic and zero-point Energies -1059.050503 Eh
Sum of electronic and thermal Energies -1059.024514 Eh
Sum of electronic and thermal Enthalpies -1059.023570 Eh
Sum of electronic and thermal Free Energies -1059.109397 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9061 -0.3093 -1.2751 1.5945

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3085 -141.9674 -149.4357 -6.3665 1.9302 -0.2068

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