GENERAL INFO

Title: 000096926
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62621
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: -461.885136997 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4548 -1.7553 0.5389 1.8917

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.8709 -63.4290 -57.2113 3.7010 1.4710 2.9708

JOB |

Energies

Energy Value Units
SCF Done: -461.885150156 Eh
Zero-point correction 0.184555 Eh
Thermal correction to Energy 0.194729 Eh
Thermal correction to Enthalpy 0.195673 Eh
Thermal correction to Gibbs Free Energy 0.148145 Eh
Sum of electronic and zero-point Energies -461.700595 Eh
Sum of electronic and thermal Energies -461.690421 Eh
Sum of electronic and thermal Enthalpies -461.689477 Eh
Sum of electronic and thermal Free Energies -461.737006 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3991 -1.6427 0.8482 1.8914

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.8766 -62.2976 -58.4857 3.9992 0.6311 3.6372

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