GENERAL INFO

Title: 000106146
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86499
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: -461.883311525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1216 2.5509 0.0472 2.7870

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.7165 -65.2861 -59.4786 3.3409 -1.0108 1.6326

JOB |

Energies

Energy Value Units
SCF Done: -461.883309850 Eh
Zero-point correction 0.182228 Eh
Thermal correction to Energy 0.192627 Eh
Thermal correction to Enthalpy 0.193572 Eh
Thermal correction to Gibbs Free Energy 0.145916 Eh
Sum of electronic and zero-point Energies -461.701082 Eh
Sum of electronic and thermal Energies -461.690682 Eh
Sum of electronic and thermal Enthalpies -461.689738 Eh
Sum of electronic and thermal Free Energies -461.737394 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5310 2.2499 0.6003 2.7868

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.7585 -66.8935 -59.2943 0.8572 -0.6591 -0.3637

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