GENERAL INFO

Title: 000220555
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133346
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H18N2O2
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: -726.978840209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0923 -5.1234 0.1387 5.1261

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8044 -101.5504 -97.4607 8.0578 -0.7339 0.4236

JOB |

Energies

Energy Value Units
SCF Done: -726.978795829 Eh
Zero-point correction 0.282809 Eh
Thermal correction to Energy 0.299577 Eh
Thermal correction to Enthalpy 0.300521 Eh
Thermal correction to Gibbs Free Energy 0.236477 Eh
Sum of electronic and zero-point Energies -726.695987 Eh
Sum of electronic and thermal Energies -726.679219 Eh
Sum of electronic and thermal Enthalpies -726.678275 Eh
Sum of electronic and thermal Free Energies -726.742319 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0908 -4.9304 -1.4022 5.1267

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4051 -99.7831 -98.4634 -8.9585 -2.7576 -2.0882

Report data Creative Commons License
This HTML file Creative Commons License