GENERAL INFO

Title: 000085735
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54060
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: -423.826446286 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2931 -0.6455 -0.4095 1.5021

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7138 -48.3367 -54.7793 -2.5988 2.0432 -6.0356

JOB |

Energies

Energy Value Units
SCF Done: -423.826484788 Eh
Zero-point correction 0.180941 Eh
Thermal correction to Energy 0.189185 Eh
Thermal correction to Enthalpy 0.190129 Eh
Thermal correction to Gibbs Free Energy 0.148639 Eh
Sum of electronic and zero-point Energies -423.645543 Eh
Sum of electronic and thermal Energies -423.637300 Eh
Sum of electronic and thermal Enthalpies -423.636356 Eh
Sum of electronic and thermal Free Energies -423.677846 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2415 -0.7451 0.3998 1.5021

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4040 -49.1563 -54.2600 3.0158 2.5226 6.1279

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