GENERAL INFO

Title: 000063659
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40498
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 16 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: -1101.63813759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4865 -0.0299 2.1000 2.5731

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8136 -138.4230 -149.3969 -2.5745 9.0109 -7.0683

JOB |

Energies

Energy Value Units
SCF Done: -1101.63810022 Eh
Zero-point correction 0.313212 Eh
Thermal correction to Energy 0.332905 Eh
Thermal correction to Enthalpy 0.333850 Eh
Thermal correction to Gibbs Free Energy 0.262284 Eh
Sum of electronic and zero-point Energies -1101.324889 Eh
Sum of electronic and thermal Energies -1101.305195 Eh
Sum of electronic and thermal Enthalpies -1101.304251 Eh
Sum of electronic and thermal Free Energies -1101.375816 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5831 -0.2752 -2.0109 2.5740

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4364 -140.9790 -147.6749 2.0628 -7.5211 -8.5531

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