GENERAL INFO

Title: 000041126
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27606
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 O 1
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: -386.757056141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5228 -3.4995 0.1134 4.3155

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6074 -57.9695 -54.1326 4.9180 -0.3555 -0.5917

JOB |

Energies

Energy Value Units
SCF Done: -386.757064718 Eh
Zero-point correction 0.177942 Eh
Thermal correction to Energy 0.188208 Eh
Thermal correction to Enthalpy 0.189152 Eh
Thermal correction to Gibbs Free Energy 0.141965 Eh
Sum of electronic and zero-point Energies -386.579123 Eh
Sum of electronic and thermal Energies -386.568857 Eh
Sum of electronic and thermal Enthalpies -386.567912 Eh
Sum of electronic and thermal Free Energies -386.615099 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4020 -3.5852 -0.0348 4.3156

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.3291 -58.4982 -54.1282 -4.8472 -0.2768 0.8159

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