GENERAL INFO

Title: 000206521
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124007
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H29N3O
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: -1017.63675595 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4070 1.7860 1.1781 3.2205

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5344 -140.4329 -149.7429 10.6193 -2.8518 -10.0778

JOB |

Energies

Energy Value Units
SCF Done: -1017.63677225 Eh
Zero-point correction 0.453657 Eh
Thermal correction to Energy 0.478939 Eh
Thermal correction to Enthalpy 0.479883 Eh
Thermal correction to Gibbs Free Energy 0.395680 Eh
Sum of electronic and zero-point Energies -1017.183115 Eh
Sum of electronic and thermal Energies -1017.157834 Eh
Sum of electronic and thermal Enthalpies -1017.156889 Eh
Sum of electronic and thermal Free Energies -1017.241093 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1885 1.9781 1.2926 3.2207

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8258 -141.4068 -152.2625 9.0736 -2.0058 -8.4550

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