GENERAL INFO

Title: 000022956
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16430
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 N 2 O 2
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: -766.334227681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3849 -1.2889 -0.6948 1.5140

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4628 -102.8242 -102.7868 -11.1997 -3.7814 1.4825

JOB |

Energies

Energy Value Units
SCF Done: -766.334164796 Eh
Zero-point correction 0.310009 Eh
Thermal correction to Energy 0.329217 Eh
Thermal correction to Enthalpy 0.330161 Eh
Thermal correction to Gibbs Free Energy 0.261719 Eh
Sum of electronic and zero-point Energies -766.024156 Eh
Sum of electronic and thermal Energies -766.004948 Eh
Sum of electronic and thermal Enthalpies -766.004004 Eh
Sum of electronic and thermal Free Energies -766.072446 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3415 1.4596 0.2107 1.5138

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2900 -100.6918 -104.0306 -11.9540 -4.3713 -0.1875

Report data Creative Commons License
This HTML file Creative Commons License