GENERAL INFO

Title: 000233775
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138562
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H28N2O6
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: -1376.23162227 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4200 -2.0504 -0.1408 2.0977

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3352 -164.2946 -172.1124 18.4993 1.7260 -9.2177

JOB |

Energies

Energy Value Units
SCF Done: -1376.23156317 Eh
Zero-point correction 0.461712 Eh
Thermal correction to Energy 0.493833 Eh
Thermal correction to Enthalpy 0.494777 Eh
Thermal correction to Gibbs Free Energy 0.392820 Eh
Sum of electronic and zero-point Energies -1375.769852 Eh
Sum of electronic and thermal Energies -1375.737731 Eh
Sum of electronic and thermal Enthalpies -1375.736786 Eh
Sum of electronic and thermal Free Energies -1375.838743 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0448 -2.0955 -0.0932 2.0980

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4944 -170.6118 -171.6479 13.7497 0.4053 -8.7295

Report data Creative Commons License
This HTML file Creative Commons License