GENERAL INFO

Title: 000232036
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135521
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: -616.520079306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3973 -0.4153 1.6088 1.7084

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9511 -78.9450 -88.8029 2.0013 -5.4850 -3.2534

JOB |

Energies

Energy Value Units
SCF Done: -616.520098738 Eh
Zero-point correction 0.250807 Eh
Thermal correction to Energy 0.265289 Eh
Thermal correction to Enthalpy 0.266233 Eh
Thermal correction to Gibbs Free Energy 0.208855 Eh
Sum of electronic and zero-point Energies -616.269292 Eh
Sum of electronic and thermal Energies -616.254810 Eh
Sum of electronic and thermal Enthalpies -616.253866 Eh
Sum of electronic and thermal Free Energies -616.311243 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1741 -0.9411 1.4153 1.7085

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8209 -77.4440 -88.8013 3.5978 -5.8492 -0.1805

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