GENERAL INFO

Title: 000224583
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130897
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: -805.760167838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4893 -1.5065 0.6171 1.7000

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8765 -102.0253 -108.6750 -9.0517 3.4123 -2.3890

JOB |

Energies

Energy Value Units
SCF Done: -805.760122400 Eh
Zero-point correction 0.357948 Eh
Thermal correction to Energy 0.377235 Eh
Thermal correction to Enthalpy 0.378179 Eh
Thermal correction to Gibbs Free Energy 0.307926 Eh
Sum of electronic and zero-point Energies -805.402175 Eh
Sum of electronic and thermal Energies -805.382887 Eh
Sum of electronic and thermal Enthalpies -805.381943 Eh
Sum of electronic and thermal Free Energies -805.452196 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4858 0.6385 1.4988 1.7000

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8435 -108.4170 -102.4013 4.1616 8.7086 2.6427

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