GENERAL INFO

Title: 000122356
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91987
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: -421.221007152 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6266 -2.5199 1.1220 3.8089

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6225 -51.9532 -57.6154 -6.4364 11.0375 1.8985

JOB |

Energies

Energy Value Units
SCF Done: -421.221005484 Eh
Zero-point correction 0.201149 Eh
Thermal correction to Energy 0.212846 Eh
Thermal correction to Enthalpy 0.213791 Eh
Thermal correction to Gibbs Free Energy 0.161631 Eh
Sum of electronic and zero-point Energies -421.019856 Eh
Sum of electronic and thermal Energies -421.008159 Eh
Sum of electronic and thermal Enthalpies -421.007215 Eh
Sum of electronic and thermal Free Energies -421.059375 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5850 2.6027 1.0251 3.8088

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9583 -52.4382 -58.2580 -7.3982 -10.8175 -2.7728

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