GENERAL INFO

Title: 000162043
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101407
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 19 N 7 O 3
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: -1380.57870824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.1865 1.1872 -0.6859 12.2633

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.2742 -186.3601 -177.3176 -21.7090 11.1668 6.5422

JOB |

Energies

Energy Value Units
SCF Done: -1380.57870794 Eh
Zero-point correction 0.366269 Eh
Thermal correction to Energy 0.394488 Eh
Thermal correction to Enthalpy 0.395432 Eh
Thermal correction to Gibbs Free Energy 0.305562 Eh
Sum of electronic and zero-point Energies -1380.212439 Eh
Sum of electronic and thermal Energies -1380.184220 Eh
Sum of electronic and thermal Enthalpies -1380.183276 Eh
Sum of electronic and thermal Free Energies -1380.273146 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.2050 -1.1931 0.0123 12.2632

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.0554 -190.3269 -173.9272 -24.6419 1.3808 0.8041

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