GENERAL INFO

Title: 000159109
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96647
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 21 N 5 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: -1045.22992853 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8725 4.8540 0.5882 4.9668

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7016 -120.7462 -138.2829 -6.1124 1.3832 0.6189

JOB |

Energies

Energy Value Units
SCF Done: -1045.22993191 Eh
Zero-point correction 0.356764 Eh
Thermal correction to Energy 0.378868 Eh
Thermal correction to Enthalpy 0.379812 Eh
Thermal correction to Gibbs Free Energy 0.305724 Eh
Sum of electronic and zero-point Energies -1044.873168 Eh
Sum of electronic and thermal Energies -1044.851064 Eh
Sum of electronic and thermal Enthalpies -1044.850120 Eh
Sum of electronic and thermal Free Energies -1044.924208 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8898 -4.8574 0.5316 4.9667

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.8258 -122.1141 -138.3023 -5.5522 -1.5126 -0.3649

Report data Creative Commons License
This HTML file Creative Commons License