GENERAL INFO

Title: 000206628
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123950
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H30N2O2
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: -1076.77798957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2394 -1.5520 -0.3974 2.0255

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6083 -149.7200 -161.8603 -3.4030 6.7199 8.4845

JOB |

Energies

Energy Value Units
SCF Done: -1076.77796299 Eh
Zero-point correction 0.471149 Eh
Thermal correction to Energy 0.496560 Eh
Thermal correction to Enthalpy 0.497504 Eh
Thermal correction to Gibbs Free Energy 0.412294 Eh
Sum of electronic and zero-point Energies -1076.306814 Eh
Sum of electronic and thermal Energies -1076.281403 Eh
Sum of electronic and thermal Enthalpies -1076.280459 Eh
Sum of electronic and thermal Free Energies -1076.365669 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1909 1.5706 -0.4660 2.0254

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.0422 -149.8364 -161.9633 -3.7277 -5.8401 -8.7372

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