GENERAL INFO

Title: 000115561
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93811
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: -880.800116416 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9629 1.3509 0.0297 1.6592

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8348 -120.6985 -124.2907 -5.7724 0.4397 0.0985

JOB |

Energies

Energy Value Units
SCF Done: -880.800108110 Eh
Zero-point correction 0.346238 Eh
Thermal correction to Energy 0.366082 Eh
Thermal correction to Enthalpy 0.367026 Eh
Thermal correction to Gibbs Free Energy 0.297128 Eh
Sum of electronic and zero-point Energies -880.453870 Eh
Sum of electronic and thermal Energies -880.434026 Eh
Sum of electronic and thermal Enthalpies -880.433082 Eh
Sum of electronic and thermal Free Energies -880.502981 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3047 -1.6306 -0.0357 1.6592

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8550 -123.9593 -124.2939 0.8529 -0.0636 0.3073

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