GENERAL INFO

Title: 000020199
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15100
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 22 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: -1218.33390198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3297 -0.1547 -1.0603 3.4978

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.3617 -147.3793 -164.7886 -19.2445 21.4018 11.3529

JOB |

Energies

Energy Value Units
SCF Done: -1218.33378107 Eh
Zero-point correction 0.388897 Eh
Thermal correction to Energy 0.413733 Eh
Thermal correction to Enthalpy 0.414678 Eh
Thermal correction to Gibbs Free Energy 0.331208 Eh
Sum of electronic and zero-point Energies -1217.944884 Eh
Sum of electronic and thermal Energies -1217.920048 Eh
Sum of electronic and thermal Enthalpies -1217.919103 Eh
Sum of electronic and thermal Free Energies -1218.002573 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2350 -0.4220 -1.2634 3.4985

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.9146 -139.3583 -164.4496 -6.5407 -23.3929 -2.3032

Report data Creative Commons License
This HTML file Creative Commons License