GENERAL INFO

Title: 000044955
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28497
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 N 2 O 2
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: -766.317476565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3288 1.3618 -1.7769 2.6034

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8889 -106.2957 -102.6672 -3.4742 -10.3456 -3.3441

JOB |

Energies

Energy Value Units
SCF Done: -766.317467243 Eh
Zero-point correction 0.310462 Eh
Thermal correction to Energy 0.329465 Eh
Thermal correction to Enthalpy 0.330409 Eh
Thermal correction to Gibbs Free Energy 0.260283 Eh
Sum of electronic and zero-point Energies -766.007005 Eh
Sum of electronic and thermal Energies -765.988002 Eh
Sum of electronic and thermal Enthalpies -765.987058 Eh
Sum of electronic and thermal Free Energies -766.057185 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2247 2.2765 -0.3067 2.6032

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5849 -99.5328 -108.3594 -8.5173 -8.0098 0.1815

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