GENERAL INFO

Title: 000011758
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6962
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 14 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: -421.146211685 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7625 4.2770 -0.9000 4.7126

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.1221 -62.4381 -55.2295 3.3179 -0.6331 0.8832

JOB |

Energies

Energy Value Units
SCF Done: -421.146260858 Eh
Zero-point correction 0.198259 Eh
Thermal correction to Energy 0.209604 Eh
Thermal correction to Enthalpy 0.210548 Eh
Thermal correction to Gibbs Free Energy 0.162106 Eh
Sum of electronic and zero-point Energies -420.948002 Eh
Sum of electronic and thermal Energies -420.936657 Eh
Sum of electronic and thermal Enthalpies -420.935713 Eh
Sum of electronic and thermal Free Energies -420.984155 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5710 -3.9686 1.9985 4.7130

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.8155 -61.8338 -56.5350 -2.7806 1.2766 3.0039

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