GENERAL INFO

Title: 000282261
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191394
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: -615.033561529 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5467 1.0785 -1.0484 4.7890

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0352 -83.8462 -85.6743 -10.7969 8.0675 2.8889

JOB |

Energies

Energy Value Units
SCF Done: -615.033513722 Eh
Zero-point correction 0.298129 Eh
Thermal correction to Energy 0.312837 Eh
Thermal correction to Enthalpy 0.313781 Eh
Thermal correction to Gibbs Free Energy 0.257231 Eh
Sum of electronic and zero-point Energies -614.735385 Eh
Sum of electronic and thermal Energies -614.720677 Eh
Sum of electronic and thermal Enthalpies -614.719733 Eh
Sum of electronic and thermal Free Energies -614.776283 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5002 1.2867 1.0138 4.7891

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1156 -84.9292 -85.5059 11.5927 7.8499 -3.1720

Report data Creative Commons License
This HTML file Creative Commons License