GENERAL INFO

Title: 000007833
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5801
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: -461.805331771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9161 -1.9139 -1.2231 2.4491

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5533 -57.6637 -56.5306 8.2110 -3.5249 0.3126

JOB |

Energies

Energy Value Units
SCF Done: -461.805342437 Eh
Zero-point correction 0.185322 Eh
Thermal correction to Energy 0.194436 Eh
Thermal correction to Enthalpy 0.195380 Eh
Thermal correction to Gibbs Free Energy 0.150893 Eh
Sum of electronic and zero-point Energies -461.620020 Eh
Sum of electronic and thermal Energies -461.610907 Eh
Sum of electronic and thermal Enthalpies -461.609963 Eh
Sum of electronic and thermal Free Energies -461.654449 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9301 -1.8728 -1.2748 2.4490

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5253 -57.7289 -56.4639 8.3640 -3.2319 0.2922

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