GENERAL INFO

Title: 000138017
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70539
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -423.856525380 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5823 4.2406 -0.4140 5.5666

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3956 -60.9342 -52.8188 7.9414 -0.4347 0.0063

JOB |

Energies

Energy Value Units
SCF Done: -423.856523561 Eh
Zero-point correction 0.178521 Eh
Thermal correction to Energy 0.188031 Eh
Thermal correction to Enthalpy 0.188975 Eh
Thermal correction to Gibbs Free Energy 0.144183 Eh
Sum of electronic and zero-point Energies -423.678002 Eh
Sum of electronic and thermal Energies -423.668493 Eh
Sum of electronic and thermal Enthalpies -423.667549 Eh
Sum of electronic and thermal Free Energies -423.712341 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6454 -4.8884 -0.2992 5.5664

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4458 -64.7345 -52.8073 7.0882 0.2093 0.2571

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