GENERAL INFO

Title: 000063525
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43616
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 24 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: -1107.41668523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8731 0.4476 -0.2948 1.0245

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6838 -155.0777 -150.5526 9.7016 0.6476 5.7646

JOB |

Energies

Energy Value Units
SCF Done: -1107.41659062 Eh
Zero-point correction 0.411232 Eh
Thermal correction to Energy 0.433761 Eh
Thermal correction to Enthalpy 0.434705 Eh
Thermal correction to Gibbs Free Energy 0.358960 Eh
Sum of electronic and zero-point Energies -1107.005359 Eh
Sum of electronic and thermal Energies -1106.982830 Eh
Sum of electronic and thermal Enthalpies -1106.981886 Eh
Sum of electronic and thermal Free Energies -1107.057631 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7954 -0.5886 0.2643 1.0242

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0297 -150.7865 -150.4901 -16.2140 -1.0064 6.4049

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