GENERAL INFO

Title: 000256060
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155884
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: -595.342451635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0245 1.7652 -1.8016 2.7224

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4108 -76.9479 -81.8831 -0.2871 6.5373 -5.1886

JOB |

Energies

Energy Value Units
SCF Done: -595.342457709 Eh
Zero-point correction 0.238629 Eh
Thermal correction to Energy 0.253003 Eh
Thermal correction to Enthalpy 0.253947 Eh
Thermal correction to Gibbs Free Energy 0.196026 Eh
Sum of electronic and zero-point Energies -595.103828 Eh
Sum of electronic and thermal Energies -595.089455 Eh
Sum of electronic and thermal Enthalpies -595.088510 Eh
Sum of electronic and thermal Free Energies -595.146432 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8324 -1.4541 -2.1455 2.7223

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8938 -79.4889 -78.6980 0.4514 -6.8237 4.3305

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