GENERAL INFO

Title: 000145677
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79170
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: -573.676082204 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5426 3.1179 -0.0107 4.0232

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0032 -78.1341 -72.2840 -8.7334 -6.8635 -5.2503

JOB |

Energies

Energy Value Units
SCF Done: -573.676115617 Eh
Zero-point correction 0.237872 Eh
Thermal correction to Energy 0.252536 Eh
Thermal correction to Enthalpy 0.253480 Eh
Thermal correction to Gibbs Free Energy 0.195144 Eh
Sum of electronic and zero-point Energies -573.438243 Eh
Sum of electronic and thermal Energies -573.423580 Eh
Sum of electronic and thermal Enthalpies -573.422635 Eh
Sum of electronic and thermal Free Energies -573.480971 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5121 3.1355 -0.2092 4.0232

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6968 -77.5473 -73.0622 7.7900 -7.4339 5.6240

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