GENERAL INFO

Title: 000089261
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58173
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: -461.880684708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4919 -0.5530 -1.1294 1.3504

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.9262 -58.8547 -63.8885 0.4628 1.9387 -3.3690

JOB |

Energies

Energy Value Units
SCF Done: -461.880684195 Eh
Zero-point correction 0.183315 Eh
Thermal correction to Energy 0.193997 Eh
Thermal correction to Enthalpy 0.194941 Eh
Thermal correction to Gibbs Free Energy 0.145309 Eh
Sum of electronic and zero-point Energies -461.697369 Eh
Sum of electronic and thermal Energies -461.686687 Eh
Sum of electronic and thermal Enthalpies -461.685743 Eh
Sum of electronic and thermal Free Energies -461.735375 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5131 -0.6572 -1.0620 1.3503

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.9654 -59.5264 -63.3089 0.4582 1.5430 -3.8089

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