GENERAL INFO

Title: 000080020
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50905
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: -421.196860504 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7745 -0.1629 -0.0929 5.7775

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2824 -51.1028 -55.6314 -0.7733 0.4537 -0.5631

JOB |

Energies

Energy Value Units
SCF Done: -421.196818515 Eh
Zero-point correction 0.201078 Eh
Thermal correction to Energy 0.211978 Eh
Thermal correction to Enthalpy 0.212922 Eh
Thermal correction to Gibbs Free Energy 0.163946 Eh
Sum of electronic and zero-point Energies -420.995740 Eh
Sum of electronic and thermal Energies -420.984841 Eh
Sum of electronic and thermal Enthalpies -420.983897 Eh
Sum of electronic and thermal Free Energies -421.032872 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7567 0.4430 -0.2210 5.7780

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6442 -51.0718 -55.7294 -0.7158 0.9418 0.2390

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