GENERAL INFO

Title: 000140929
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73754
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -572.428053195 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4817 0.1384 2.6614 2.7082

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.1625 -76.2585 -74.4234 1.1416 3.6446 -3.7249

JOB |

Energies

Energy Value Units
SCF Done: -572.428039839 Eh
Zero-point correction 0.213079 Eh
Thermal correction to Energy 0.226696 Eh
Thermal correction to Enthalpy 0.227640 Eh
Thermal correction to Gibbs Free Energy 0.173129 Eh
Sum of electronic and zero-point Energies -572.214961 Eh
Sum of electronic and thermal Energies -572.201344 Eh
Sum of electronic and thermal Enthalpies -572.200400 Eh
Sum of electronic and thermal Free Energies -572.254911 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5379 0.6248 -2.5795 2.7081

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3857 -73.8393 -77.7352 0.7766 -4.1904 -3.9187

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