GENERAL INFO

Title: 000110896
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94312
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: -423.799217895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7689 -0.3599 1.7091 2.4859

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.3697 -58.1600 -52.7840 -3.8146 -0.0499 -0.8181

JOB |

Energies

Energy Value Units
SCF Done: -423.799212785 Eh
Zero-point correction 0.177779 Eh
Thermal correction to Energy 0.187164 Eh
Thermal correction to Enthalpy 0.188108 Eh
Thermal correction to Gibbs Free Energy 0.143549 Eh
Sum of electronic and zero-point Energies -423.621433 Eh
Sum of electronic and thermal Energies -423.612049 Eh
Sum of electronic and thermal Enthalpies -423.611104 Eh
Sum of electronic and thermal Free Energies -423.655664 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7533 0.3924 1.7181 2.4859

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.6328 -58.0939 -52.8387 -3.8383 0.1966 0.9239

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