GENERAL INFO

Title: 000040983
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27698
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 N 2 O 1
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: -653.126754028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0490 -3.2548 0.7348 3.3371

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9869 -101.1016 -84.2569 -2.5729 -5.5555 -0.9718

JOB |

Energies

Energy Value Units
SCF Done: -653.126738057 Eh
Zero-point correction 0.301833 Eh
Thermal correction to Energy 0.318612 Eh
Thermal correction to Enthalpy 0.319557 Eh
Thermal correction to Gibbs Free Energy 0.256065 Eh
Sum of electronic and zero-point Energies -652.824905 Eh
Sum of electronic and thermal Energies -652.808126 Eh
Sum of electronic and thermal Enthalpies -652.807182 Eh
Sum of electronic and thermal Free Energies -652.870673 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1578 3.1650 -1.0461 3.3372

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9204 -95.7977 -89.7343 -1.0911 6.3278 7.7139

Report data Creative Commons License
This HTML file Creative Commons License