GENERAL INFO

Title: 000036319
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23883
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: -1031.28519775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4275 6.8082 4.1524 8.1014

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.7312 -155.7990 -137.3054 23.4833 7.2218 -0.4546

JOB |

Energies

Energy Value Units
SCF Done: -1031.28517298 Eh
Zero-point correction 0.403315 Eh
Thermal correction to Energy 0.424351 Eh
Thermal correction to Enthalpy 0.425295 Eh
Thermal correction to Gibbs Free Energy 0.352149 Eh
Sum of electronic and zero-point Energies -1030.881858 Eh
Sum of electronic and thermal Energies -1030.860822 Eh
Sum of electronic and thermal Enthalpies -1030.859878 Eh
Sum of electronic and thermal Free Energies -1030.933024 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4169 -7.8181 -1.5813 8.1013

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.2048 -154.4512 -138.9163 -23.6175 1.5479 6.4443

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