GENERAL INFO

Title: 000208642
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121939
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 20 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: -1028.92587547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4048 -3.9881 -0.0905 4.2292

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9379 -139.8738 -145.9169 3.5069 1.4406 -0.8937

JOB |

Energies

Energy Value Units
SCF Done: -1028.92586777 Eh
Zero-point correction 0.355706 Eh
Thermal correction to Energy 0.376300 Eh
Thermal correction to Enthalpy 0.377244 Eh
Thermal correction to Gibbs Free Energy 0.305808 Eh
Sum of electronic and zero-point Energies -1028.570162 Eh
Sum of electronic and thermal Energies -1028.549568 Eh
Sum of electronic and thermal Enthalpies -1028.548624 Eh
Sum of electronic and thermal Free Energies -1028.620060 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2205 -0.2377 -0.1161 4.2288

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1953 -124.5347 -145.9367 -10.1972 -0.1690 -1.5652

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