GENERAL INFO

Title: 000059843
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37553
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 29 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: -1353.33754829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9624 1.0355 1.9610 3.7005

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.6923 -170.3545 -176.8444 -3.9701 -14.1991 4.9957

JOB |

Energies

Energy Value Units
SCF Done: -1353.33750668 Eh
Zero-point correction 0.482829 Eh
Thermal correction to Energy 0.512504 Eh
Thermal correction to Enthalpy 0.513448 Eh
Thermal correction to Gibbs Free Energy 0.417319 Eh
Sum of electronic and zero-point Energies -1352.854678 Eh
Sum of electronic and thermal Energies -1352.825003 Eh
Sum of electronic and thermal Enthalpies -1352.824058 Eh
Sum of electronic and thermal Free Energies -1352.920188 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9519 -1.3692 1.7624 3.7006

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.1581 -168.8750 -178.4276 -6.4925 13.3547 -3.5664

Report data Creative Commons License
This HTML file Creative Commons License