GENERAL INFO

Title: 000041279
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27540
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -1031.28539175 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3539 3.8931 0.0794 7.4521

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1631 -132.7827 -147.9575 -7.6889 -5.6218 2.8230

JOB |

Energies

Energy Value Units
SCF Done: -1031.28532098 Eh
Zero-point correction 0.401158 Eh
Thermal correction to Energy 0.422809 Eh
Thermal correction to Enthalpy 0.423754 Eh
Thermal correction to Gibbs Free Energy 0.347005 Eh
Sum of electronic and zero-point Energies -1030.884163 Eh
Sum of electronic and thermal Energies -1030.862512 Eh
Sum of electronic and thermal Enthalpies -1030.861567 Eh
Sum of electronic and thermal Free Energies -1030.938316 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3546 -3.8694 0.4250 7.4521

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6759 -132.3775 -148.4246 8.2189 5.2728 0.8820

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