GENERAL INFO

Title: 000200742
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120005
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 29 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: -1059.50546254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1267 -1.4867 1.4499 2.0806

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.8210 -156.2108 -141.1434 0.3352 -2.5032 2.1038

JOB |

Energies

Energy Value Units
SCF Done: -1059.50542349 Eh
Zero-point correction 0.456799 Eh
Thermal correction to Energy 0.482991 Eh
Thermal correction to Enthalpy 0.483936 Eh
Thermal correction to Gibbs Free Energy 0.397554 Eh
Sum of electronic and zero-point Energies -1059.048624 Eh
Sum of electronic and thermal Energies -1059.022432 Eh
Sum of electronic and thermal Enthalpies -1059.021488 Eh
Sum of electronic and thermal Free Energies -1059.107869 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2910 1.5307 1.3789 2.0806

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1026 -155.9831 -141.4099 3.1253 2.5670 -1.1443

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