GENERAL INFO

Title: 000200550
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120089
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 17 N 4
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -837.509470993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8885 1.9547 -1.9286 2.8861

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9055 -90.8995 -112.1152 5.2703 -1.7541 -1.7552

JOB |

Energies

Energy Value Units
SCF Done: -837.509468588 Eh
Zero-point correction 0.298706 Eh
Thermal correction to Energy 0.316584 Eh
Thermal correction to Enthalpy 0.317529 Eh
Thermal correction to Gibbs Free Energy 0.250761 Eh
Sum of electronic and zero-point Energies -837.210763 Eh
Sum of electronic and thermal Energies -837.192884 Eh
Sum of electronic and thermal Enthalpies -837.191940 Eh
Sum of electronic and thermal Free Energies -837.258707 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0624 -1.7070 -1.9887 2.8280

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7588 -91.1640 -112.0667 5.0033 1.7290 1.6039

Report data Creative Commons License
This HTML file Creative Commons License