GENERAL INFO

Title: 000081913
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52722
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 20 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: -1103.98416095 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0047 -6.2350 0.0147 6.2350

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9217 -130.4135 -145.0432 -0.0245 -5.2925 -0.0094

JOB |

Energies

Energy Value Units
SCF Done: -1103.98415929 Eh
Zero-point correction 0.357111 Eh
Thermal correction to Energy 0.380182 Eh
Thermal correction to Enthalpy 0.381126 Eh
Thermal correction to Gibbs Free Energy 0.299567 Eh
Sum of electronic and zero-point Energies -1103.627048 Eh
Sum of electronic and thermal Energies -1103.603977 Eh
Sum of electronic and thermal Enthalpies -1103.603033 Eh
Sum of electronic and thermal Free Energies -1103.684592 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0010 6.2350 0.0103 6.2350

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.0316 -129.9807 -144.9336 -0.0288 5.2617 0.0038

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