GENERAL INFO

Title: 000046600
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31031
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 23 N 2 O 3
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: -881.097196659 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3403 3.8902 -0.4457 7.4520

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.8583 -92.9653 -107.0924 -7.0957 -8.1450 -1.6681

JOB |

Energies

Energy Value Units
SCF Done: -881.097184105 Eh
Zero-point correction 0.356624 Eh
Thermal correction to Energy 0.378056 Eh
Thermal correction to Enthalpy 0.379000 Eh
Thermal correction to Gibbs Free Energy 0.306038 Eh
Sum of electronic and zero-point Energies -880.740560 Eh
Sum of electronic and thermal Energies -880.719128 Eh
Sum of electronic and thermal Enthalpies -880.718184 Eh
Sum of electronic and thermal Free Energies -880.791146 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0301 -3.7452 -0.2668 7.1035

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.1895 -93.0464 -107.7341 -2.5098 6.0496 1.3774

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