GENERAL INFO

Title: 000005542
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2649
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 17 N 3 O 1
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: -667.805737503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5504 -0.0522 -2.6510 8.0025

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1921 -90.9911 -87.7998 -0.9619 -11.9844 -2.0857

JOB |

Energies

Energy Value Units
SCF Done: -667.805739485 Eh
Zero-point correction 0.260947 Eh
Thermal correction to Energy 0.278504 Eh
Thermal correction to Enthalpy 0.279448 Eh
Thermal correction to Gibbs Free Energy 0.212601 Eh
Sum of electronic and zero-point Energies -667.544792 Eh
Sum of electronic and thermal Energies -667.527235 Eh
Sum of electronic and thermal Enthalpies -667.526291 Eh
Sum of electronic and thermal Free Energies -667.593139 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5561 -0.0013 2.6354 8.0025

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.3213 -90.9381 -87.7832 0.3856 12.2244 -1.9854

Report data Creative Commons License
This HTML file Creative Commons License