GENERAL INFO

Title: 000067433
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41293
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: -423.834530176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -1.2673 1.2673

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.1662 -58.1889 -52.9929 0.1453 0.0001 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -423.834520747 Eh
Zero-point correction 0.181256 Eh
Thermal correction to Energy 0.189741 Eh
Thermal correction to Enthalpy 0.190685 Eh
Thermal correction to Gibbs Free Energy 0.147371 Eh
Sum of electronic and zero-point Energies -423.653265 Eh
Sum of electronic and thermal Energies -423.644780 Eh
Sum of electronic and thermal Enthalpies -423.643836 Eh
Sum of electronic and thermal Free Energies -423.687150 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 1.2676 1.2676

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.1669 -58.1884 -53.1139 0.1568 0.0002 -0.0001

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