GENERAL INFO

Title: 000233685
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138568
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H29N3O2
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: -1130.84303272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0762 1.8780 -0.8134 2.0480

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8648 -150.8644 -158.2962 4.0023 2.7476 -6.3655

JOB |

Energies

Energy Value Units
SCF Done: -1130.84302889 Eh
Zero-point correction 0.466514 Eh
Thermal correction to Energy 0.492137 Eh
Thermal correction to Enthalpy 0.493081 Eh
Thermal correction to Gibbs Free Energy 0.407132 Eh
Sum of electronic and zero-point Energies -1130.376515 Eh
Sum of electronic and thermal Energies -1130.350892 Eh
Sum of electronic and thermal Enthalpies -1130.349948 Eh
Sum of electronic and thermal Free Energies -1130.435897 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0484 -2.0389 -0.1844 2.0478

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7311 -147.3831 -162.0687 -2.8720 -3.9818 -0.4508

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