GENERAL INFO

Title: 000247296
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151066
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H34N2O2
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: -1079.18889215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7289 0.2318 5.3466 6.5227

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.5150 -147.5247 -160.4536 -21.9762 1.7864 2.4935

JOB |

Energies

Energy Value Units
SCF Done: -1079.18887665 Eh
Zero-point correction 0.520407 Eh
Thermal correction to Energy 0.545145 Eh
Thermal correction to Enthalpy 0.546089 Eh
Thermal correction to Gibbs Free Energy 0.466619 Eh
Sum of electronic and zero-point Energies -1078.668470 Eh
Sum of electronic and thermal Energies -1078.643732 Eh
Sum of electronic and thermal Enthalpies -1078.642788 Eh
Sum of electronic and thermal Free Energies -1078.722258 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7427 -0.0201 5.3422 6.5228

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.4986 -148.0324 -160.4427 -22.2179 -0.5913 -3.0966

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