GENERAL INFO

Title: 000270937
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172381
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H32N6O2
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: -1258.64853144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4921 2.7478 2.5061 7.4818

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.5578 -148.7074 -168.8414 -15.8016 -2.8293 0.2815

JOB |

Energies

Energy Value Units
SCF Done: -1258.64853181 Eh
Zero-point correction 0.505215 Eh
Thermal correction to Energy 0.534924 Eh
Thermal correction to Enthalpy 0.535868 Eh
Thermal correction to Gibbs Free Energy 0.442171 Eh
Sum of electronic and zero-point Energies -1258.143317 Eh
Sum of electronic and thermal Energies -1258.113608 Eh
Sum of electronic and thermal Enthalpies -1258.112664 Eh
Sum of electronic and thermal Free Energies -1258.206361 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7338 -6.4436 -0.7174 7.4817

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1262 -168.9283 -167.6457 11.6587 -0.1253 -0.6833

Report data Creative Commons License
This HTML file Creative Commons License