GENERAL INFO

Title: 000121779
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92262
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: -461.890207397 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2481 -5.1020 -0.0032 5.5753

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0674 -63.3739 -59.9434 10.4553 0.4789 -0.5416

JOB |

Energies

Energy Value Units
SCF Done: -461.890210838 Eh
Zero-point correction 0.183223 Eh
Thermal correction to Energy 0.193751 Eh
Thermal correction to Enthalpy 0.194695 Eh
Thermal correction to Gibbs Free Energy 0.145996 Eh
Sum of electronic and zero-point Energies -461.706988 Eh
Sum of electronic and thermal Energies -461.696460 Eh
Sum of electronic and thermal Enthalpies -461.695515 Eh
Sum of electronic and thermal Free Energies -461.744215 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2034 5.1204 0.1050 5.5753

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6274 -63.4292 -59.9217 11.2997 -0.2384 0.4954

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