GENERAL INFO

Title: 000103653
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83563
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: -616.526363934 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2898 -2.1715 -0.5017 2.2474

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9454 -86.4783 -86.7704 -2.9665 1.4430 0.0296

JOB |

Energies

Energy Value Units
SCF Done: -616.526337799 Eh
Zero-point correction 0.251164 Eh
Thermal correction to Energy 0.264793 Eh
Thermal correction to Enthalpy 0.265737 Eh
Thermal correction to Gibbs Free Energy 0.209954 Eh
Sum of electronic and zero-point Energies -616.275174 Eh
Sum of electronic and thermal Energies -616.261545 Eh
Sum of electronic and thermal Enthalpies -616.260601 Eh
Sum of electronic and thermal Free Energies -616.316384 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2899 -2.2285 -0.0367 2.2476

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0413 -86.6112 -86.7936 -3.0564 1.9123 -0.0983

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