GENERAL INFO

Title: 000213388
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124868
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: -1060.67471132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3833 2.4137 -0.0180 2.4441

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9370 -152.7072 -143.1280 0.5945 -1.2911 3.4923

JOB |

Energies

Energy Value Units
SCF Done: -1060.67465322 Eh
Zero-point correction 0.477741 Eh
Thermal correction to Energy 0.503739 Eh
Thermal correction to Enthalpy 0.504683 Eh
Thermal correction to Gibbs Free Energy 0.422234 Eh
Sum of electronic and zero-point Energies -1060.196912 Eh
Sum of electronic and thermal Energies -1060.170914 Eh
Sum of electronic and thermal Enthalpies -1060.169970 Eh
Sum of electronic and thermal Free Energies -1060.252420 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1137 -2.0432 -1.3378 2.4448

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.5635 -146.6904 -148.9416 -2.2976 0.0913 -5.1254

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