GENERAL INFO

Title: 000185469
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111067
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: -766.332328843 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0525 0.6581 4.3971 5.3931

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4190 -106.4979 -95.8447 -0.7945 5.2278 -2.4434

JOB |

Energies

Energy Value Units
SCF Done: -766.332312092 Eh
Zero-point correction 0.312338 Eh
Thermal correction to Energy 0.330466 Eh
Thermal correction to Enthalpy 0.331410 Eh
Thermal correction to Gibbs Free Energy 0.264616 Eh
Sum of electronic and zero-point Energies -766.019974 Eh
Sum of electronic and thermal Energies -766.001846 Eh
Sum of electronic and thermal Enthalpies -766.000902 Eh
Sum of electronic and thermal Free Energies -766.067697 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7602 -4.5410 -0.9190 5.3929

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7040 -93.5936 -107.0025 7.7030 -0.7512 -2.2625

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