GENERAL INFO

Title: 000104484
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87139
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: -423.815914628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9322 -0.2806 0.2827 2.9591

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0101 -54.9157 -52.8365 -5.2708 3.6519 0.0067

JOB |

Energies

Energy Value Units
SCF Done: -423.815903692 Eh
Zero-point correction 0.175794 Eh
Thermal correction to Energy 0.186851 Eh
Thermal correction to Enthalpy 0.187795 Eh
Thermal correction to Gibbs Free Energy 0.136697 Eh
Sum of electronic and zero-point Energies -423.640110 Eh
Sum of electronic and thermal Energies -423.629053 Eh
Sum of electronic and thermal Enthalpies -423.628109 Eh
Sum of electronic and thermal Free Energies -423.679207 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9323 0.2687 0.2927 2.9591

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5553 -54.7685 -52.9396 -5.5013 -3.3743 0.1446

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