GENERAL INFO

Title: 000222059
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130287
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: -1060.69341961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3657 -0.7996 0.7893 1.1816

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.6342 -143.2785 -149.6616 4.5155 2.8459 -0.2711

JOB |

Energies

Energy Value Units
SCF Done: -1060.69341507 Eh
Zero-point correction 0.483424 Eh
Thermal correction to Energy 0.508419 Eh
Thermal correction to Enthalpy 0.509364 Eh
Thermal correction to Gibbs Free Energy 0.425444 Eh
Sum of electronic and zero-point Energies -1060.209991 Eh
Sum of electronic and thermal Energies -1060.184996 Eh
Sum of electronic and thermal Enthalpies -1060.184052 Eh
Sum of electronic and thermal Free Energies -1060.267971 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4610 0.7928 0.7462 1.1823

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.2351 -143.7730 -149.5561 4.3717 -3.3391 0.1949

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