GENERAL INFO

Title: 000056144
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36676
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 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: -574.859070225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5760 0.5849 -0.9700 1.2707

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0262 -69.3445 -76.1020 -0.7599 -6.8854 -2.2085

JOB |

Energies

Energy Value Units
SCF Done: -574.859077030 Eh
Zero-point correction 0.258381 Eh
Thermal correction to Energy 0.273733 Eh
Thermal correction to Enthalpy 0.274678 Eh
Thermal correction to Gibbs Free Energy 0.215847 Eh
Sum of electronic and zero-point Energies -574.600696 Eh
Sum of electronic and thermal Energies -574.585344 Eh
Sum of electronic and thermal Enthalpies -574.584400 Eh
Sum of electronic and thermal Free Energies -574.643230 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5522 -0.5886 0.9814 1.2706

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2431 -69.3749 -75.8110 0.9978 6.7241 -2.3129

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