GENERAL INFO

Title: 000202454
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121276
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 31 N 1 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: -1060.68086039 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3624 -0.0896 1.3562 2.7255

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.6925 -141.3170 -154.7756 3.6966 4.0617 -3.2199

JOB |

Energies

Energy Value Units
SCF Done: -1060.68075024 Eh
Zero-point correction 0.479943 Eh
Thermal correction to Energy 0.505867 Eh
Thermal correction to Enthalpy 0.506811 Eh
Thermal correction to Gibbs Free Energy 0.420885 Eh
Sum of electronic and zero-point Energies -1060.200807 Eh
Sum of electronic and thermal Energies -1060.174883 Eh
Sum of electronic and thermal Enthalpies -1060.173939 Eh
Sum of electronic and thermal Free Energies -1060.259865 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4098 -0.4127 -1.2049 2.7256

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.5806 -140.5547 -153.4514 -3.2756 4.9951 3.1439

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