GENERAL INFO

Title: 000125068
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76984
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 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: -573.588701305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0728 -4.1263 -4.5552 6.4864

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9901 -80.4129 -78.7285 -1.6885 2.7918 -3.3712

JOB |

Energies

Energy Value Units
SCF Done: -573.588692150 Eh
Zero-point correction 0.234339 Eh
Thermal correction to Energy 0.249332 Eh
Thermal correction to Enthalpy 0.250277 Eh
Thermal correction to Gibbs Free Energy 0.191456 Eh
Sum of electronic and zero-point Energies -573.354353 Eh
Sum of electronic and thermal Energies -573.339360 Eh
Sum of electronic and thermal Enthalpies -573.338416 Eh
Sum of electronic and thermal Free Energies -573.397236 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6656 -3.5179 -5.1888 6.4864

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5368 -79.6219 -77.7846 -1.8310 4.0030 -3.3620

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