GENERAL INFO

Title: 000217116
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125814
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H29N3O3
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: -1167.94586093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6017 4.0989 0.8346 5.5200

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8364 -162.9825 -161.8573 -4.8498 1.4542 3.6052

JOB |

Energies

Energy Value Units
SCF Done: -1167.94590008 Eh
Zero-point correction 0.465143 Eh
Thermal correction to Energy 0.491274 Eh
Thermal correction to Enthalpy 0.492218 Eh
Thermal correction to Gibbs Free Energy 0.406770 Eh
Sum of electronic and zero-point Energies -1167.480757 Eh
Sum of electronic and thermal Energies -1167.454626 Eh
Sum of electronic and thermal Enthalpies -1167.453682 Eh
Sum of electronic and thermal Free Energies -1167.539130 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5038 2.6360 -3.3523 5.5193

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4379 -166.5037 -158.6221 3.7651 -3.3929 -0.1088

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