GENERAL INFO

Title: 000296039
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186543
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: -595.460795111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3737 -2.6128 2.2138 3.4449

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9687 -79.0535 -87.7868 -2.9631 5.5038 4.1214

JOB |

Energies

Energy Value Units
SCF Done: -595.460764271 Eh
Zero-point correction 0.239263 Eh
Thermal correction to Energy 0.253841 Eh
Thermal correction to Enthalpy 0.254785 Eh
Thermal correction to Gibbs Free Energy 0.197913 Eh
Sum of electronic and zero-point Energies -595.221501 Eh
Sum of electronic and thermal Energies -595.206923 Eh
Sum of electronic and thermal Enthalpies -595.205979 Eh
Sum of electronic and thermal Free Energies -595.262851 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2940 2.2461 -2.5953 3.4449

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7253 -77.0068 -90.2800 2.1543 -4.7735 1.9341

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