GENERAL INFO

Title: 000221286
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129775
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H18N2O
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: -613.864028483 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0569 -0.2664 0.1981 2.0835

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4061 -82.9637 -97.6229 0.0894 13.4443 -3.1939

JOB |

Energies

Energy Value Units
SCF Done: -613.864098076 Eh
Zero-point correction 0.274430 Eh
Thermal correction to Energy 0.289442 Eh
Thermal correction to Enthalpy 0.290386 Eh
Thermal correction to Gibbs Free Energy 0.232701 Eh
Sum of electronic and zero-point Energies -613.589668 Eh
Sum of electronic and thermal Energies -613.574656 Eh
Sum of electronic and thermal Enthalpies -613.573712 Eh
Sum of electronic and thermal Free Energies -613.631397 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0435 0.3987 0.0572 2.0828

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0485 -94.8947 -82.8002 -15.1777 0.1655 0.3749

Report data Creative Commons License
This HTML file Creative Commons License