GENERAL INFO

Title: 000033479
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21804
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 O 2
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: -616.538696215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6509 -1.2826 0.5328 2.9927

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0509 -81.7476 -86.6687 8.9467 0.8267 1.3608

JOB |

Energies

Energy Value Units
SCF Done: -616.538697495 Eh
Zero-point correction 0.251433 Eh
Thermal correction to Energy 0.266048 Eh
Thermal correction to Enthalpy 0.266992 Eh
Thermal correction to Gibbs Free Energy 0.207434 Eh
Sum of electronic and zero-point Energies -616.287265 Eh
Sum of electronic and thermal Energies -616.272649 Eh
Sum of electronic and thermal Enthalpies -616.271705 Eh
Sum of electronic and thermal Free Energies -616.331263 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6474 -1.2995 0.5087 2.9927

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8934 -81.9004 -86.6173 9.2320 0.9081 1.3455

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