GENERAL INFO

Title: 000126293
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65529
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 19 N 7
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: -1003.00503410 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7510 4.2419 -1.9827 4.7423

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6333 -109.2525 -138.7191 2.4768 17.4354 -14.7955

JOB |

Energies

Energy Value Units
SCF Done: -1003.00502652 Eh
Zero-point correction 0.333617 Eh
Thermal correction to Energy 0.356357 Eh
Thermal correction to Enthalpy 0.357301 Eh
Thermal correction to Gibbs Free Energy 0.278450 Eh
Sum of electronic and zero-point Energies -1002.671409 Eh
Sum of electronic and thermal Energies -1002.648670 Eh
Sum of electronic and thermal Enthalpies -1002.647726 Eh
Sum of electronic and thermal Free Energies -1002.726576 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9162 -4.6521 0.0723 4.7420

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2946 -103.2842 -143.5278 4.0300 -17.4908 -0.0924

Report data Creative Commons License
This HTML file Creative Commons License