GENERAL INFO

Title: 000115520
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93813
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 22 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -880.801007304 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5858 0.5762 -0.1086 1.6907

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1485 -111.4979 -124.2969 3.8513 -0.3563 -0.8784

JOB |

Energies

Energy Value Units
SCF Done: -880.800989479 Eh
Zero-point correction 0.345844 Eh
Thermal correction to Energy 0.365812 Eh
Thermal correction to Enthalpy 0.366756 Eh
Thermal correction to Gibbs Free Energy 0.296660 Eh
Sum of electronic and zero-point Energies -880.455145 Eh
Sum of electronic and thermal Energies -880.435178 Eh
Sum of electronic and thermal Enthalpies -880.434233 Eh
Sum of electronic and thermal Free Energies -880.504330 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6354 0.4180 0.0862 1.6902

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0886 -110.8203 -124.3549 -2.7238 -0.1008 0.1269

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