GENERAL INFO

Title: 000221809
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130483
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15NO
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: -557.427745477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0582 4.0332 -0.0031 4.0336

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5329 -75.4490 -81.6699 4.0058 0.0025 0.0038

JOB |

Energies

Energy Value Units
SCF Done: -557.427742407 Eh
Zero-point correction 0.235610 Eh
Thermal correction to Energy 0.248191 Eh
Thermal correction to Enthalpy 0.249135 Eh
Thermal correction to Gibbs Free Energy 0.196380 Eh
Sum of electronic and zero-point Energies -557.192133 Eh
Sum of electronic and thermal Energies -557.179552 Eh
Sum of electronic and thermal Enthalpies -557.178607 Eh
Sum of electronic and thermal Free Energies -557.231362 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1038 4.0323 -0.0009 4.0336

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4791 -75.9021 -81.6698 3.2527 0.0067 0.0084

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