GENERAL INFO

Title: 000125751
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65818
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: -573.581098126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4525 2.1530 3.3108 4.6488

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3385 -96.5081 -71.1509 -10.5831 4.3765 2.7885

JOB |

Energies

Energy Value Units
SCF Done: -573.581136352 Eh
Zero-point correction 0.235697 Eh
Thermal correction to Energy 0.250366 Eh
Thermal correction to Enthalpy 0.251310 Eh
Thermal correction to Gibbs Free Energy 0.191815 Eh
Sum of electronic and zero-point Energies -573.345440 Eh
Sum of electronic and thermal Energies -573.330771 Eh
Sum of electronic and thermal Enthalpies -573.329826 Eh
Sum of electronic and thermal Free Energies -573.389321 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1933 0.6364 3.3177 4.6486

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3356 -90.6104 -73.1636 -17.5892 0.1960 -2.6707

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