GENERAL INFO

Title: 000282490
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191199
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H19NO
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: -673.978071102 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0109 -0.1181 3.2497 3.4054

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7823 -92.9322 -95.1866 1.8608 3.9483 -3.5495

JOB |

Energies

Energy Value Units
SCF Done: -673.978053983 Eh
Zero-point correction 0.300536 Eh
Thermal correction to Energy 0.315748 Eh
Thermal correction to Enthalpy 0.316692 Eh
Thermal correction to Gibbs Free Energy 0.257787 Eh
Sum of electronic and zero-point Energies -673.677518 Eh
Sum of electronic and thermal Energies -673.662306 Eh
Sum of electronic and thermal Enthalpies -673.661362 Eh
Sum of electronic and thermal Free Energies -673.720267 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9363 -0.0297 -3.2740 3.4054

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5644 -93.1961 -95.0766 -1.9467 -3.6511 -3.4819

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