GENERAL INFO

Title: 000094379
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61805
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: -616.508367753 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4063 -0.1088 -0.1395 0.4432

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9264 -79.8759 -81.2876 -1.2140 -2.8486 1.8635

JOB |

Energies

Energy Value Units
SCF Done: -616.508400680 Eh
Zero-point correction 0.253461 Eh
Thermal correction to Energy 0.266453 Eh
Thermal correction to Enthalpy 0.267397 Eh
Thermal correction to Gibbs Free Energy 0.214231 Eh
Sum of electronic and zero-point Energies -616.254939 Eh
Sum of electronic and thermal Energies -616.241948 Eh
Sum of electronic and thermal Enthalpies -616.241004 Eh
Sum of electronic and thermal Free Energies -616.294169 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4060 -0.0718 0.1623 0.4431

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0353 -82.5391 -78.6376 -1.9446 2.3416 -0.5281

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