GENERAL INFO

Title: 000140111
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73954
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: -573.712894646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7607 -3.3447 -1.2257 3.6425

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8764 -81.2710 -76.4627 -0.0235 1.5819 10.0674

JOB |

Energies

Energy Value Units
SCF Done: -573.712898896 Eh
Zero-point correction 0.238759 Eh
Thermal correction to Energy 0.253081 Eh
Thermal correction to Enthalpy 0.254025 Eh
Thermal correction to Gibbs Free Energy 0.196824 Eh
Sum of electronic and zero-point Energies -573.474139 Eh
Sum of electronic and thermal Energies -573.459818 Eh
Sum of electronic and thermal Enthalpies -573.458874 Eh
Sum of electronic and thermal Free Energies -573.516074 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7638 -3.3896 -1.0924 3.6423

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4745 -80.1200 -76.4003 -0.8896 2.7312 10.2993

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