GENERAL INFO

Title: 000183293
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113444
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 28 N 4 O 1
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: -1109.77447335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4690 1.4681 1.2192 2.4083

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7821 -162.6969 -143.5165 -5.9495 13.4117 -5.2717

JOB |

Energies

Energy Value Units
SCF Done: -1109.77445450 Eh
Zero-point correction 0.455997 Eh
Thermal correction to Energy 0.481689 Eh
Thermal correction to Enthalpy 0.482633 Eh
Thermal correction to Gibbs Free Energy 0.396729 Eh
Sum of electronic and zero-point Energies -1109.318458 Eh
Sum of electronic and thermal Energies -1109.292766 Eh
Sum of electronic and thermal Enthalpies -1109.291822 Eh
Sum of electronic and thermal Free Energies -1109.377725 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7404 0.5051 1.5854 2.4078

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.8977 -136.4884 -156.8872 -9.6444 -0.6129 10.8780

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