GENERAL INFO

Title: 000146967
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78350
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -648.067609687 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0701 1.1627 0.2585 5.2081

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8887 -83.5002 -93.5587 1.6945 0.0600 1.9485

JOB |

Energies

Energy Value Units
SCF Done: -648.067569961 Eh
Zero-point correction 0.278622 Eh
Thermal correction to Energy 0.295330 Eh
Thermal correction to Enthalpy 0.296275 Eh
Thermal correction to Gibbs Free Energy 0.234326 Eh
Sum of electronic and zero-point Energies -647.788948 Eh
Sum of electronic and thermal Energies -647.772240 Eh
Sum of electronic and thermal Enthalpies -647.771295 Eh
Sum of electronic and thermal Free Energies -647.833244 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1166 0.8217 0.5232 5.2085

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8646 -83.1219 -93.6424 2.6771 -1.1931 1.2599

Report data Creative Commons License
This HTML file Creative Commons License