GENERAL INFO

Title: 000189301
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117049
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: -421.143893779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5742 -2.0255 -0.0302 5.0027

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7214 -54.4000 -54.6519 3.9670 -0.5471 0.4170

JOB |

Energies

Energy Value Units
SCF Done: -421.143889045 Eh
Zero-point correction 0.197692 Eh
Thermal correction to Energy 0.209227 Eh
Thermal correction to Enthalpy 0.210171 Eh
Thermal correction to Gibbs Free Energy 0.160739 Eh
Sum of electronic and zero-point Energies -420.946197 Eh
Sum of electronic and thermal Energies -420.934662 Eh
Sum of electronic and thermal Enthalpies -420.933718 Eh
Sum of electronic and thermal Free Energies -420.983150 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3503 -2.2635 0.9907 5.0029

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2790 -55.1284 -55.1998 5.0113 -2.8787 0.7140

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