GENERAL INFO

Title: 000069895
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49550
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: -616.495367151 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2445 -0.7751 -1.1986 2.6599

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4068 -82.4267 -85.0443 -1.6533 -2.3463 -2.2095

JOB |

Energies

Energy Value Units
SCF Done: -616.495320008 Eh
Zero-point correction 0.252453 Eh
Thermal correction to Energy 0.265531 Eh
Thermal correction to Enthalpy 0.266476 Eh
Thermal correction to Gibbs Free Energy 0.212904 Eh
Sum of electronic and zero-point Energies -616.242867 Eh
Sum of electronic and thermal Energies -616.229789 Eh
Sum of electronic and thermal Enthalpies -616.228844 Eh
Sum of electronic and thermal Free Energies -616.282416 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2519 0.0037 -1.4163 2.6603

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1859 -81.1738 -86.2742 -0.0006 2.5812 -0.0087

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