GENERAL INFO

Title: 000218422
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129522
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H20N2O
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: -615.081598998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0707 -2.3356 -2.0611 3.2939

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7346 -91.9007 -87.3826 -3.3051 -0.7507 -3.5789

JOB |

Energies

Energy Value Units
SCF Done: -615.081703666 Eh
Zero-point correction 0.302108 Eh
Thermal correction to Energy 0.315541 Eh
Thermal correction to Enthalpy 0.316486 Eh
Thermal correction to Gibbs Free Energy 0.261785 Eh
Sum of electronic and zero-point Energies -614.779596 Eh
Sum of electronic and thermal Energies -614.766162 Eh
Sum of electronic and thermal Enthalpies -614.765218 Eh
Sum of electronic and thermal Free Energies -614.819919 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1775 -2.9576 0.8447 3.2935

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7966 -91.9010 -87.0206 -1.8622 2.8317 3.7140

Report data Creative Commons License
This HTML file Creative Commons License