GENERAL INFO

Title: 000283368
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180255
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H26N2O2
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: -731.769617234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0508 5.3502 -1.5719 5.5766

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0020 -118.2942 -102.4905 0.1731 -0.3806 5.7499

JOB |

Energies

Energy Value Units
SCF Done: -731.769666320 Eh
Zero-point correction 0.371240 Eh
Thermal correction to Energy 0.391887 Eh
Thermal correction to Enthalpy 0.392832 Eh
Thermal correction to Gibbs Free Energy 0.317785 Eh
Sum of electronic and zero-point Energies -731.398427 Eh
Sum of electronic and thermal Energies -731.377779 Eh
Sum of electronic and thermal Enthalpies -731.376835 Eh
Sum of electronic and thermal Free Energies -731.451882 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0069 -5.5765 0.0048 5.5765

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9974 -120.6216 -100.6360 -0.0241 0.3095 -0.0011

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