GENERAL INFO

Title: 000060998
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45185
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: -616.521661945 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3882 -0.6180 1.3063 2.0039

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8102 -81.0878 -86.8046 0.4697 0.2320 5.7883

JOB |

Energies

Energy Value Units
SCF Done: -616.521665972 Eh
Zero-point correction 0.250387 Eh
Thermal correction to Energy 0.264267 Eh
Thermal correction to Enthalpy 0.265211 Eh
Thermal correction to Gibbs Free Energy 0.207362 Eh
Sum of electronic and zero-point Energies -616.271279 Eh
Sum of electronic and thermal Energies -616.257399 Eh
Sum of electronic and thermal Enthalpies -616.256455 Eh
Sum of electronic and thermal Free Energies -616.314304 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3854 0.5533 -1.3379 2.0038

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4802 -80.5820 -87.2853 -0.6395 0.0558 5.5136

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