GENERAL INFO

Title: 000115233
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93904
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 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: -461.839313538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1057 0.5854 -1.2191 1.7468

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5721 -55.2942 -65.9057 1.9145 1.5887 3.5299

JOB |

Energies

Energy Value Units
SCF Done: -461.839309950 Eh
Zero-point correction 0.180392 Eh
Thermal correction to Energy 0.192440 Eh
Thermal correction to Enthalpy 0.193385 Eh
Thermal correction to Gibbs Free Energy 0.141075 Eh
Sum of electronic and zero-point Energies -461.658918 Eh
Sum of electronic and thermal Energies -461.646869 Eh
Sum of electronic and thermal Enthalpies -461.645925 Eh
Sum of electronic and thermal Free Energies -461.698235 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1223 -0.5326 -1.2281 1.7468

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8626 -55.1850 -66.0693 1.9363 -1.8510 -3.2146

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