GENERAL INFO

Title: 000286160
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178716
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H20N2O2
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: -766.329670843 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7356 0.9127 2.8489 5.6014

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4437 -100.7375 -104.6902 9.2173 1.3302 2.6018

JOB |

Energies

Energy Value Units
SCF Done: -766.329658604 Eh
Zero-point correction 0.310987 Eh
Thermal correction to Energy 0.329343 Eh
Thermal correction to Enthalpy 0.330288 Eh
Thermal correction to Gibbs Free Energy 0.263746 Eh
Sum of electronic and zero-point Energies -766.018672 Eh
Sum of electronic and thermal Energies -766.000315 Eh
Sum of electronic and thermal Enthalpies -765.999371 Eh
Sum of electronic and thermal Free Energies -766.065912 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8575 -2.6436 -0.8924 5.6018

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6245 -99.9804 -106.5551 -8.2443 5.6575 -0.3645

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