GENERAL INFO

Title: 000296038
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186547
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: -616.453789398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2377 2.3066 -1.2684 2.9088

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6298 -83.5672 -86.3926 5.8275 0.8533 -1.0617

JOB |

Energies

Energy Value Units
SCF Done: -616.453724321 Eh
Zero-point correction 0.248152 Eh
Thermal correction to Energy 0.263575 Eh
Thermal correction to Enthalpy 0.264520 Eh
Thermal correction to Gibbs Free Energy 0.203362 Eh
Sum of electronic and zero-point Energies -616.205572 Eh
Sum of electronic and thermal Energies -616.190149 Eh
Sum of electronic and thermal Enthalpies -616.189205 Eh
Sum of electronic and thermal Free Energies -616.250362 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8161 2.2473 1.6562 2.9085

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7682 -81.4454 -85.7089 -7.9429 -0.7583 2.1842

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