GENERAL INFO

Title: 000222222
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130099
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H14N2O2
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: -496.329156777 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5201 0.2948 0.5003 0.7795

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9438 -55.0564 -65.9649 -1.1911 0.3775 -0.1016

JOB |

Energies

Energy Value Units
SCF Done: -496.329192577 Eh
Zero-point correction 0.204409 Eh
Thermal correction to Energy 0.216841 Eh
Thermal correction to Enthalpy 0.217786 Eh
Thermal correction to Gibbs Free Energy 0.165887 Eh
Sum of electronic and zero-point Energies -496.124784 Eh
Sum of electronic and thermal Energies -496.112351 Eh
Sum of electronic and thermal Enthalpies -496.111407 Eh
Sum of electronic and thermal Free Energies -496.163305 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6458 -0.0372 -0.4350 0.7795

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7587 -55.2200 -65.8100 -1.4794 -0.0939 -0.7280

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