GENERAL INFO

Title: 000000392
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5105
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 14 N 2 O 2
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: -496.355701741 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9382 2.5663 2.1917 3.5028

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7503 -57.1752 -64.6808 3.2349 3.3049 -7.7144

JOB |

Energies

Energy Value Units
SCF Done: -496.355704913 Eh
Zero-point correction 0.205384 Eh
Thermal correction to Energy 0.217879 Eh
Thermal correction to Enthalpy 0.218823 Eh
Thermal correction to Gibbs Free Energy 0.165387 Eh
Sum of electronic and zero-point Energies -496.150321 Eh
Sum of electronic and thermal Energies -496.137826 Eh
Sum of electronic and thermal Enthalpies -496.136882 Eh
Sum of electronic and thermal Free Energies -496.190317 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8631 2.5762 2.2108 3.5028

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4216 -57.3629 -64.7861 2.8248 3.0854 -7.8820

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