GENERAL INFO

Title: 000091447
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59067
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: -461.803231021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 0.0000 0.0002 0.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7440 -52.5858 -57.9245 -0.0009 -8.1682 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -461.803226882 Eh
Zero-point correction 0.185736 Eh
Thermal correction to Energy 0.194627 Eh
Thermal correction to Enthalpy 0.195571 Eh
Thermal correction to Gibbs Free Energy 0.152357 Eh
Sum of electronic and zero-point Energies -461.617491 Eh
Sum of electronic and thermal Energies -461.608600 Eh
Sum of electronic and thermal Enthalpies -461.607655 Eh
Sum of electronic and thermal Free Energies -461.650870 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 0.0000 -0.0002 0.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5480 -52.5857 -58.1204 0.0000 -8.4235 0.0000

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