GENERAL INFO

Title: 000066285
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39549
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: -423.733579383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0602 0.9797 2.1316 2.5744

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.4841 -50.2924 -55.6440 -4.3001 -0.7106 1.4524

JOB |

Energies

Energy Value Units
SCF Done: -423.733592146 Eh
Zero-point correction 0.173577 Eh
Thermal correction to Energy 0.185160 Eh
Thermal correction to Enthalpy 0.186104 Eh
Thermal correction to Gibbs Free Energy 0.135358 Eh
Sum of electronic and zero-point Energies -423.560015 Eh
Sum of electronic and thermal Energies -423.548433 Eh
Sum of electronic and thermal Enthalpies -423.547488 Eh
Sum of electronic and thermal Free Energies -423.598234 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1073 -0.9382 2.1264 2.5744

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.8538 -50.0538 -55.5269 -4.4643 0.5371 -1.2638

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