GENERAL INFO

Title: 000003025
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2287
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 29 N 3 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: -1092.79158075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1375 -1.2384 3.1373 3.3757

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5392 -143.2344 -156.3576 -0.7719 -4.7493 -1.5622

JOB |

Energies

Energy Value Units
SCF Done: -1092.79148234 Eh
Zero-point correction 0.456977 Eh
Thermal correction to Energy 0.483144 Eh
Thermal correction to Enthalpy 0.484088 Eh
Thermal correction to Gibbs Free Energy 0.395566 Eh
Sum of electronic and zero-point Energies -1092.334505 Eh
Sum of electronic and thermal Energies -1092.308338 Eh
Sum of electronic and thermal Enthalpies -1092.307394 Eh
Sum of electronic and thermal Free Energies -1092.395917 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1386 -1.8763 2.8016 3.3747

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5539 -143.2712 -156.1922 0.0494 -4.6672 1.3327

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