GENERAL INFO

Title: 000299776
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187849
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H27N3O
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: -1016.46680069 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4422 -0.1830 1.3841 1.4645

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4682 -136.8246 -149.0191 5.5999 -19.2482 -1.4742

JOB |

Energies

Energy Value Units
SCF Done: -1016.46674224 Eh
Zero-point correction 0.434430 Eh
Thermal correction to Energy 0.456874 Eh
Thermal correction to Enthalpy 0.457818 Eh
Thermal correction to Gibbs Free Energy 0.382292 Eh
Sum of electronic and zero-point Energies -1016.032312 Eh
Sum of electronic and thermal Energies -1016.009868 Eh
Sum of electronic and thermal Enthalpies -1016.008924 Eh
Sum of electronic and thermal Free Energies -1016.084450 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4488 -0.0887 -1.3910 1.4643

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4975 -137.0081 -148.4794 -4.3657 -19.4230 2.5537

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