GENERAL INFO

Title: 000172944
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107727
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: -461.880973941 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2660 -2.0544 -0.3731 2.1049

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.3959 -61.7917 -63.0988 -6.8113 -0.0976 -0.5318

JOB |

Energies

Energy Value Units
SCF Done: -461.880966773 Eh
Zero-point correction 0.181613 Eh
Thermal correction to Energy 0.193136 Eh
Thermal correction to Enthalpy 0.194080 Eh
Thermal correction to Gibbs Free Energy 0.143252 Eh
Sum of electronic and zero-point Energies -461.699354 Eh
Sum of electronic and thermal Energies -461.687831 Eh
Sum of electronic and thermal Enthalpies -461.686887 Eh
Sum of electronic and thermal Free Energies -461.737715 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3939 -2.0401 -0.3373 2.1050

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3555 -61.1527 -63.0762 -7.5040 -0.0404 -0.5646

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