GENERAL INFO

Title: 000148609
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108257
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: -496.271088540 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7499 2.3796 0.2108 2.9613

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9124 -71.2862 -58.7899 2.3932 -1.5400 -2.3515

JOB |

Energies

Energy Value Units
SCF Done: -496.271103967 Eh
Zero-point correction 0.201967 Eh
Thermal correction to Energy 0.214334 Eh
Thermal correction to Enthalpy 0.215278 Eh
Thermal correction to Gibbs Free Energy 0.163721 Eh
Sum of electronic and zero-point Energies -496.069137 Eh
Sum of electronic and thermal Energies -496.056770 Eh
Sum of electronic and thermal Enthalpies -496.055826 Eh
Sum of electronic and thermal Free Energies -496.107383 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5689 -2.5081 -0.1425 2.9618

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5835 -73.1787 -58.3487 -1.4062 1.6764 -1.7584

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