GENERAL INFO

Title: 000153173
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98361
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 14 N 2 O 2
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: -496.265876036 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7601 -3.6661 -2.7100 4.6220

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8087 -70.4106 -61.7814 -4.8368 -5.5817 -2.3115

JOB |

Energies

Energy Value Units
SCF Done: -496.265906033 Eh
Zero-point correction 0.202062 Eh
Thermal correction to Energy 0.214709 Eh
Thermal correction to Enthalpy 0.215653 Eh
Thermal correction to Gibbs Free Energy 0.162261 Eh
Sum of electronic and zero-point Energies -496.063844 Eh
Sum of electronic and thermal Energies -496.051197 Eh
Sum of electronic and thermal Enthalpies -496.050253 Eh
Sum of electronic and thermal Free Energies -496.103645 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8721 -4.3477 1.3031 4.6218

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9575 -70.7714 -61.5209 7.1606 -2.9910 -1.0792

Report data Creative Commons License
This HTML file Creative Commons License