GENERAL INFO

Title: 000150238
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100078
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -1030.12277649 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2886 1.5998 -1.0088 8.5016

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5214 -130.5613 -144.2709 11.4194 3.7551 10.3047

JOB |

Energies

Energy Value Units
SCF Done: -1030.12267903 Eh
Zero-point correction 0.377276 Eh
Thermal correction to Energy 0.399391 Eh
Thermal correction to Enthalpy 0.400335 Eh
Thermal correction to Gibbs Free Energy 0.324823 Eh
Sum of electronic and zero-point Energies -1029.745403 Eh
Sum of electronic and thermal Energies -1029.723288 Eh
Sum of electronic and thermal Enthalpies -1029.722344 Eh
Sum of electronic and thermal Free Energies -1029.797856 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2232 -0.5265 -2.0922 8.5015

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8441 -123.8089 -149.2707 13.9121 -1.9614 -4.9945

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