GENERAL INFO

Title: 000298408
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187593
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H28N4O2
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: -1184.89730255 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4744 -1.5650 -2.0653 2.9813

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7420 -166.0842 -173.6024 -12.1934 -1.7425 -0.6841

JOB |

Energies

Energy Value Units
SCF Done: -1184.89733121 Eh
Zero-point correction 0.464933 Eh
Thermal correction to Energy 0.488477 Eh
Thermal correction to Enthalpy 0.489422 Eh
Thermal correction to Gibbs Free Energy 0.410537 Eh
Sum of electronic and zero-point Energies -1184.432399 Eh
Sum of electronic and thermal Energies -1184.408854 Eh
Sum of electronic and thermal Enthalpies -1184.407910 Eh
Sum of electronic and thermal Free Energies -1184.486794 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6700 1.8331 -1.6553 2.9815

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5811 -166.2775 -172.5087 -11.3791 5.5300 -0.0969

Report data Creative Commons License
This HTML file Creative Commons License