GENERAL INFO

Title: 000129786
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67014
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 N 7 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: -1268.68723219 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9786 1.0209 -1.2337 3.3818

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8183 -150.6457 -164.0003 2.6101 -14.0675 -16.5750

JOB |

Energies

Energy Value Units
SCF Done: -1268.68723181 Eh
Zero-point correction 0.386961 Eh
Thermal correction to Energy 0.411324 Eh
Thermal correction to Enthalpy 0.412269 Eh
Thermal correction to Gibbs Free Energy 0.331137 Eh
Sum of electronic and zero-point Energies -1268.300271 Eh
Sum of electronic and thermal Energies -1268.275907 Eh
Sum of electronic and thermal Enthalpies -1268.274963 Eh
Sum of electronic and thermal Free Energies -1268.356095 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0233 -0.5886 1.3964 3.3818

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8757 -154.4943 -160.3505 -2.9616 12.0525 -18.7833

Report data Creative Commons License
This HTML file Creative Commons License