GENERAL INFO

Title: 000075055
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49357
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: -616.516503698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2132 0.5649 -0.2258 2.2953

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4000 -84.2910 -87.0353 -5.4385 -0.2487 -0.4465

JOB |

Energies

Energy Value Units
SCF Done: -616.516411188 Eh
Zero-point correction 0.253522 Eh
Thermal correction to Energy 0.266519 Eh
Thermal correction to Enthalpy 0.267463 Eh
Thermal correction to Gibbs Free Energy 0.214244 Eh
Sum of electronic and zero-point Energies -616.262890 Eh
Sum of electronic and thermal Energies -616.249892 Eh
Sum of electronic and thermal Enthalpies -616.248948 Eh
Sum of electronic and thermal Free Energies -616.302167 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2124 0.5573 -0.2533 2.2955

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7327 -84.4609 -86.9355 -5.4996 0.2320 -0.7012

Report data Creative Commons License
This HTML file Creative Commons License