GENERAL INFO

Title: 000262942
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168040
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: -616.518514203 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5478 0.7977 1.3288 1.6438

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2324 -80.1138 -88.9136 -3.2404 -3.2893 -4.9669

JOB |

Energies

Energy Value Units
SCF Done: -616.518466287 Eh
Zero-point correction 0.251040 Eh
Thermal correction to Energy 0.265962 Eh
Thermal correction to Enthalpy 0.266906 Eh
Thermal correction to Gibbs Free Energy 0.204033 Eh
Sum of electronic and zero-point Energies -616.267427 Eh
Sum of electronic and thermal Energies -616.252505 Eh
Sum of electronic and thermal Enthalpies -616.251561 Eh
Sum of electronic and thermal Free Energies -616.314433 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5512 1.0104 -1.1736 1.6438

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4701 -81.9692 -87.0825 3.5138 -2.3765 6.1574

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