GENERAL INFO

Title: 000150775
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99731
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 24 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: -1106.40385593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0215 -0.1654 -6.0043 6.0066

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0327 -96.4796 -155.4670 -0.1493 -0.1810 3.7988

JOB |

Energies

Energy Value Units
SCF Done: -1106.40380952 Eh
Zero-point correction 0.401552 Eh
Thermal correction to Energy 0.426528 Eh
Thermal correction to Enthalpy 0.427473 Eh
Thermal correction to Gibbs Free Energy 0.341792 Eh
Sum of electronic and zero-point Energies -1106.002257 Eh
Sum of electronic and thermal Energies -1105.977281 Eh
Sum of electronic and thermal Enthalpies -1105.976337 Eh
Sum of electronic and thermal Free Energies -1106.062018 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0027 -0.3815 -5.9945 6.0067

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0323 -97.6656 -154.6321 -0.0676 -0.0154 -9.1779

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