GENERAL INFO

Title: 000232316
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139271
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H24N2O2
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: -768.777888861 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1085 -2.1164 2.2146 3.2577

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8912 -117.0047 -104.2601 -9.7460 5.9500 -9.3510

JOB |

Energies

Energy Value Units
SCF Done: -768.777888367 Eh
Zero-point correction 0.355915 Eh
Thermal correction to Energy 0.376155 Eh
Thermal correction to Enthalpy 0.377099 Eh
Thermal correction to Gibbs Free Energy 0.303375 Eh
Sum of electronic and zero-point Energies -768.421974 Eh
Sum of electronic and thermal Energies -768.401734 Eh
Sum of electronic and thermal Enthalpies -768.400789 Eh
Sum of electronic and thermal Free Energies -768.474514 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1065 -2.1598 -2.1733 3.2576

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2117 -116.6181 -104.7926 10.2410 6.0617 9.5132

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