GENERAL INFO

Title: 000236355
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136461
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: -616.497037527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5913 1.4571 0.8275 1.7770

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2295 -90.4232 -76.6357 -1.9398 -6.3319 -0.0069

JOB |

Energies

Energy Value Units
SCF Done: -616.497000123 Eh
Zero-point correction 0.249436 Eh
Thermal correction to Energy 0.264128 Eh
Thermal correction to Enthalpy 0.265072 Eh
Thermal correction to Gibbs Free Energy 0.207940 Eh
Sum of electronic and zero-point Energies -616.247564 Eh
Sum of electronic and thermal Energies -616.232872 Eh
Sum of electronic and thermal Enthalpies -616.231928 Eh
Sum of electronic and thermal Free Energies -616.289060 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4631 1.6168 0.5729 1.7767

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2114 -83.7251 -84.4508 6.8353 -1.7690 -4.7579

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