GENERAL INFO

Title: 000138436
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72122
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: -423.860974919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4246 1.5483 0.3226 1.6375

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.4881 -60.2502 -53.0771 -1.5099 1.8451 -1.3384

JOB |

Energies

Energy Value Units
SCF Done: -423.860959893 Eh
Zero-point correction 0.179333 Eh
Thermal correction to Energy 0.188628 Eh
Thermal correction to Enthalpy 0.189572 Eh
Thermal correction to Gibbs Free Energy 0.143859 Eh
Sum of electronic and zero-point Energies -423.681627 Eh
Sum of electronic and thermal Energies -423.672332 Eh
Sum of electronic and thermal Enthalpies -423.671388 Eh
Sum of electronic and thermal Free Energies -423.717101 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2797 1.2831 0.9780 1.6374

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.2967 -57.4355 -56.1933 -0.9990 1.7874 -3.8405

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