GENERAL INFO

Title: 000294109
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185483
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H24N2O3
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: -805.809994666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9340 4.5146 1.4665 4.8378

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1036 -113.4100 -99.5263 -3.4985 1.6177 -3.0732

JOB |

Energies

Energy Value Units
SCF Done: -805.809837733 Eh
Zero-point correction 0.357010 Eh
Thermal correction to Energy 0.376521 Eh
Thermal correction to Enthalpy 0.377465 Eh
Thermal correction to Gibbs Free Energy 0.307770 Eh
Sum of electronic and zero-point Energies -805.452827 Eh
Sum of electronic and thermal Energies -805.433317 Eh
Sum of electronic and thermal Enthalpies -805.432373 Eh
Sum of electronic and thermal Free Energies -805.502068 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8865 -4.4407 0.3551 4.8379

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0799 -113.1754 -99.7299 -5.9361 -2.3561 0.0972

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