GENERAL INFO

Title: 000063264
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43851
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 22 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: -915.912767021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0449 0.9717 -0.2969 1.4574

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4338 -129.5930 -117.5307 -1.4853 6.0976 1.3643

JOB |

Energies

Energy Value Units
SCF Done: -915.912559078 Eh
Zero-point correction 0.360620 Eh
Thermal correction to Energy 0.380013 Eh
Thermal correction to Enthalpy 0.380957 Eh
Thermal correction to Gibbs Free Energy 0.310906 Eh
Sum of electronic and zero-point Energies -915.551940 Eh
Sum of electronic and thermal Energies -915.532546 Eh
Sum of electronic and thermal Enthalpies -915.531602 Eh
Sum of electronic and thermal Free Energies -915.601654 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0818 0.6625 -0.7173 1.4573

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9741 -120.9845 -126.2550 5.6718 1.8366 5.6999

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