GENERAL INFO

Title: 000215261
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127489
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16NO
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -595.806080634 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1694 -3.1211 0.3987 4.4660

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.5855 -68.8821 -75.1951 -2.2160 3.0464 -1.3972

JOB |

Energies

Energy Value Units
SCF Done: -595.806043536 Eh
Zero-point correction 0.258413 Eh
Thermal correction to Energy 0.270199 Eh
Thermal correction to Enthalpy 0.271143 Eh
Thermal correction to Gibbs Free Energy 0.221167 Eh
Sum of electronic and zero-point Energies -595.547631 Eh
Sum of electronic and thermal Energies -595.535844 Eh
Sum of electronic and thermal Enthalpies -595.534900 Eh
Sum of electronic and thermal Free Energies -595.584877 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5695 -2.8331 0.3511 3.8408

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.2940 -69.4180 -75.0327 -0.7866 2.8702 -1.5776

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