GENERAL INFO

Title: 000188574
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117692
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: -766.345789549 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5417 3.2796 -0.5956 3.6725

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4109 -96.3135 -116.4616 -0.5537 -5.9997 4.5678

JOB |

Energies

Energy Value Units
SCF Done: -766.345814789 Eh
Zero-point correction 0.315846 Eh
Thermal correction to Energy 0.332248 Eh
Thermal correction to Enthalpy 0.333192 Eh
Thermal correction to Gibbs Free Energy 0.271572 Eh
Sum of electronic and zero-point Energies -766.029969 Eh
Sum of electronic and thermal Energies -766.013567 Eh
Sum of electronic and thermal Enthalpies -766.012622 Eh
Sum of electronic and thermal Free Energies -766.074242 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3915 -2.7717 0.2895 3.6723

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6483 -97.8797 -112.1042 1.8752 9.7071 -5.1491

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