GENERAL INFO

Title: 000046977
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30716
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 21 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -766.692077180 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.3199 2.4635 0.8957 10.6476

Quadrupole moment

XX YY ZZ XY XZ YZ
0.6464 -88.7912 -97.0821 -0.8112 3.7996 2.1639

JOB |

Energies

Energy Value Units
SCF Done: -766.692056788 Eh
Zero-point correction 0.324528 Eh
Thermal correction to Energy 0.343591 Eh
Thermal correction to Enthalpy 0.344535 Eh
Thermal correction to Gibbs Free Energy 0.276676 Eh
Sum of electronic and zero-point Energies -766.367529 Eh
Sum of electronic and thermal Energies -766.348466 Eh
Sum of electronic and thermal Enthalpies -766.347522 Eh
Sum of electronic and thermal Free Energies -766.415381 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.4236 -2.5396 -0.2788 10.7322

Quadrupole moment

XX YY ZZ XY XZ YZ
0.4043 -87.6197 -97.6374 -4.2422 -1.0242 -0.9898

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