GENERAL INFO

Title: 000205659
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124623
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H28N4O5
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: -1410.33348814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8424 1.1660 3.4720 4.0998

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0169 -186.6709 -172.6497 4.2712 6.2003 15.3233

JOB |

Energies

Energy Value Units
SCF Done: -1410.33346525 Eh
Zero-point correction 0.473457 Eh
Thermal correction to Energy 0.502172 Eh
Thermal correction to Enthalpy 0.503116 Eh
Thermal correction to Gibbs Free Energy 0.412949 Eh
Sum of electronic and zero-point Energies -1409.860008 Eh
Sum of electronic and thermal Energies -1409.831294 Eh
Sum of electronic and thermal Enthalpies -1409.830349 Eh
Sum of electronic and thermal Free Energies -1409.920516 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8745 1.7638 3.1915 4.1000

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9210 -183.4480 -175.9824 2.1162 7.7436 15.7953

Report data Creative Commons License
This HTML file Creative Commons License