GENERAL INFO

Title: 000147924
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80570
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 28 N 6 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: -1256.24782150 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -0.0010 -6.5173 6.5173

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.2367 -171.0435 -158.7767 7.9903 0.0000 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -1256.24779750 Eh
Zero-point correction 0.462761 Eh
Thermal correction to Energy 0.492236 Eh
Thermal correction to Enthalpy 0.493180 Eh
Thermal correction to Gibbs Free Energy 0.397957 Eh
Sum of electronic and zero-point Energies -1255.785036 Eh
Sum of electronic and thermal Energies -1255.755561 Eh
Sum of electronic and thermal Enthalpies -1255.754617 Eh
Sum of electronic and thermal Free Energies -1255.849841 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -6.5173 -0.0001 6.5173

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.5693 -158.5010 -170.7108 -0.0010 -8.6023 -0.0007

Report data Creative Commons License
This HTML file Creative Commons License