GENERAL INFO

Title: 000056747
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36292
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 22 N 4 O 2
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: -990.994442580 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5923 0.7704 -0.0090 1.7689

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4971 -130.7876 -133.0133 8.2392 -4.1690 0.1037

JOB |

Energies

Energy Value Units
SCF Done: -990.994436416 Eh
Zero-point correction 0.360360 Eh
Thermal correction to Energy 0.383425 Eh
Thermal correction to Enthalpy 0.384369 Eh
Thermal correction to Gibbs Free Energy 0.303935 Eh
Sum of electronic and zero-point Energies -990.634076 Eh
Sum of electronic and thermal Energies -990.611012 Eh
Sum of electronic and thermal Enthalpies -990.610068 Eh
Sum of electronic and thermal Free Energies -990.690502 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6074 -0.7381 0.0152 1.7688

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4228 -131.0856 -133.0535 -6.9541 4.0177 0.1929

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