GENERAL INFO

Title: 000075820
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47766
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 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: -419.986233713 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5993 1.6653 2.1910 3.1830

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.8098 -56.4630 -56.3652 6.0110 4.1875 -1.5010

JOB |

Energies

Energy Value Units
SCF Done: -419.986241379 Eh
Zero-point correction 0.177134 Eh
Thermal correction to Energy 0.187910 Eh
Thermal correction to Enthalpy 0.188854 Eh
Thermal correction to Gibbs Free Energy 0.140306 Eh
Sum of electronic and zero-point Energies -419.809108 Eh
Sum of electronic and thermal Energies -419.798332 Eh
Sum of electronic and thermal Enthalpies -419.797388 Eh
Sum of electronic and thermal Free Energies -419.845936 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5177 0.9960 -2.6146 3.1830

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.6578 -56.0437 -57.2205 -4.3685 5.8267 1.6663

Report data Creative Commons License
This HTML file Creative Commons License