GENERAL INFO

Title: 000079216
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51540
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: -461.890265113 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6458 -2.5618 0.5849 4.4941

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3199 -62.9035 -60.3097 13.8481 -3.6744 2.2061

JOB |

Energies

Energy Value Units
SCF Done: -461.890257632 Eh
Zero-point correction 0.184749 Eh
Thermal correction to Energy 0.194896 Eh
Thermal correction to Enthalpy 0.195840 Eh
Thermal correction to Gibbs Free Energy 0.149041 Eh
Sum of electronic and zero-point Energies -461.705508 Eh
Sum of electronic and thermal Energies -461.695362 Eh
Sum of electronic and thermal Enthalpies -461.694417 Eh
Sum of electronic and thermal Free Energies -461.741216 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4599 2.8595 0.2178 4.4939

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2165 -65.9874 -59.4885 -14.5055 -0.8740 0.1063

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