GENERAL INFO

Title: 000232065
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139468
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15NO
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: -595.491237298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6870 3.9129 0.0943 4.7476

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9948 -75.3238 -86.0516 10.0492 0.5292 0.1272

JOB |

Energies

Energy Value Units
SCF Done: -595.491242823 Eh
Zero-point correction 0.244001 Eh
Thermal correction to Energy 0.256066 Eh
Thermal correction to Enthalpy 0.257010 Eh
Thermal correction to Gibbs Free Energy 0.205477 Eh
Sum of electronic and zero-point Energies -595.247242 Eh
Sum of electronic and thermal Energies -595.235177 Eh
Sum of electronic and thermal Enthalpies -595.234233 Eh
Sum of electronic and thermal Free Energies -595.285766 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5835 -3.9819 0.0954 4.7475

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3680 -76.5006 -86.0546 10.4804 -0.5089 -0.0610

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