GENERAL INFO

Title: 000236687
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136202
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16O2
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: -616.493015812 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9231 -0.3214 0.4435 1.9996

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4508 -84.9091 -80.4263 3.2977 -0.2875 3.9007

JOB |

Energies

Energy Value Units
SCF Done: -616.492982619 Eh
Zero-point correction 0.252182 Eh
Thermal correction to Energy 0.265844 Eh
Thermal correction to Enthalpy 0.266789 Eh
Thermal correction to Gibbs Free Energy 0.210383 Eh
Sum of electronic and zero-point Energies -616.240801 Eh
Sum of electronic and thermal Energies -616.227138 Eh
Sum of electronic and thermal Enthalpies -616.226194 Eh
Sum of electronic and thermal Free Energies -616.282599 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9191 -0.3378 -0.4478 1.9994

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0267 -85.2462 -80.0374 -3.3043 -0.2529 -3.6275

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