GENERAL INFO

Title: 000136113
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69893
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: -423.756754290 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1016 0.0440 3.6346 3.6363

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.8446 -50.1767 -60.9849 -0.6605 1.5028 -0.0054

JOB |

Energies

Energy Value Units
SCF Done: -423.756772575 Eh
Zero-point correction 0.181690 Eh
Thermal correction to Energy 0.189401 Eh
Thermal correction to Enthalpy 0.190345 Eh
Thermal correction to Gibbs Free Energy 0.149977 Eh
Sum of electronic and zero-point Energies -423.575083 Eh
Sum of electronic and thermal Energies -423.567371 Eh
Sum of electronic and thermal Enthalpies -423.566427 Eh
Sum of electronic and thermal Free Energies -423.606795 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4380 0.2689 -3.5995 3.6360

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0923 -50.3563 -60.3336 1.0210 -2.1216 0.9426

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