GENERAL INFO

Title: 000276574
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174628
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H20N2O2
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: -690.184890101 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9206 2.8834 -0.8201 3.1359

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4648 -104.6583 -90.5486 10.4024 -1.4563 -4.7696

JOB |

Energies

Energy Value Units
SCF Done: -690.184861921 Eh
Zero-point correction 0.296961 Eh
Thermal correction to Energy 0.315432 Eh
Thermal correction to Enthalpy 0.316376 Eh
Thermal correction to Gibbs Free Energy 0.248107 Eh
Sum of electronic and zero-point Energies -689.887901 Eh
Sum of electronic and thermal Energies -689.869430 Eh
Sum of electronic and thermal Enthalpies -689.868486 Eh
Sum of electronic and thermal Free Energies -689.936755 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9041 -3.0003 -0.1160 3.1357

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0636 -101.2181 -93.4898 11.2264 -3.5997 5.7678

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