GENERAL INFO

Title: 000041526
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27375
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 22 N 4 O 3
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: -1066.21189696 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1564 -0.3059 -0.7044 2.2890

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.5026 -118.7515 -133.9076 2.0705 10.5835 -4.1376

JOB |

Energies

Energy Value Units
SCF Done: -1066.21188086 Eh
Zero-point correction 0.365043 Eh
Thermal correction to Energy 0.388907 Eh
Thermal correction to Enthalpy 0.389851 Eh
Thermal correction to Gibbs Free Energy 0.311297 Eh
Sum of electronic and zero-point Energies -1065.846838 Eh
Sum of electronic and thermal Energies -1065.822974 Eh
Sum of electronic and thermal Enthalpies -1065.822030 Eh
Sum of electronic and thermal Free Energies -1065.900584 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0771 -0.3989 0.8764 2.2895

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.5626 -119.1619 -133.7986 7.3422 9.3444 -2.7365

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