GENERAL INFO

Title: 000208689
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121889
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 18 N 4 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: -1216.07302330 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6772 3.5911 1.6894 6.9268

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.0376 -152.4436 -166.4460 1.7177 12.0885 2.5368

JOB |

Energies

Energy Value Units
SCF Done: -1216.07297473 Eh
Zero-point correction 0.346781 Eh
Thermal correction to Energy 0.369606 Eh
Thermal correction to Enthalpy 0.370550 Eh
Thermal correction to Gibbs Free Energy 0.288741 Eh
Sum of electronic and zero-point Energies -1215.726193 Eh
Sum of electronic and thermal Energies -1215.703369 Eh
Sum of electronic and thermal Enthalpies -1215.702425 Eh
Sum of electronic and thermal Free Energies -1215.784234 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4033 2.7871 -4.5636 6.9270

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.5122 -156.8810 -152.4523 5.0336 13.5455 -6.7729

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