GENERAL INFO

Title: 000149666
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83029
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 25 N 5 O 3
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: -1274.91032331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6272 -3.5205 -3.1936 4.7944

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4245 -169.1946 -168.0792 26.5183 9.6088 12.7818

JOB |

Energies

Energy Value Units
SCF Done: -1274.91028872 Eh
Zero-point correction 0.429773 Eh
Thermal correction to Energy 0.456171 Eh
Thermal correction to Enthalpy 0.457115 Eh
Thermal correction to Gibbs Free Energy 0.367082 Eh
Sum of electronic and zero-point Energies -1274.480516 Eh
Sum of electronic and thermal Energies -1274.454118 Eh
Sum of electronic and thermal Enthalpies -1274.453174 Eh
Sum of electronic and thermal Free Energies -1274.543207 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7245 3.6909 2.9725 4.7940

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.8439 -168.2258 -170.2869 -28.2154 -6.3981 10.5321

Report data Creative Commons License
This HTML file Creative Commons License