GENERAL INFO

Title: 000191301
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115272
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -1180.16887737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8402 1.0865 1.3465 3.3257

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.5500 -155.0982 -143.2038 -12.7399 -13.9868 1.9303

JOB |

Energies

Energy Value Units
SCF Done: -1180.16884647 Eh
Zero-point correction 0.370639 Eh
Thermal correction to Energy 0.394372 Eh
Thermal correction to Enthalpy 0.395317 Eh
Thermal correction to Gibbs Free Energy 0.314427 Eh
Sum of electronic and zero-point Energies -1179.798207 Eh
Sum of electronic and thermal Energies -1179.774474 Eh
Sum of electronic and thermal Enthalpies -1179.773530 Eh
Sum of electronic and thermal Free Energies -1179.854419 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9128 -1.2023 -1.0626 3.3255

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6708 -151.8503 -144.4891 15.6581 11.2328 4.9379

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