GENERAL INFO

Title: 000138021
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70536
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: -423.830796234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6614 1.5031 0.8464 1.8474

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.1375 -58.3272 -54.9588 -0.9993 -0.2788 -2.2714

JOB |

Energies

Energy Value Units
SCF Done: -423.830786896 Eh
Zero-point correction 0.175388 Eh
Thermal correction to Energy 0.186666 Eh
Thermal correction to Enthalpy 0.187611 Eh
Thermal correction to Gibbs Free Energy 0.136419 Eh
Sum of electronic and zero-point Energies -423.655399 Eh
Sum of electronic and thermal Energies -423.644120 Eh
Sum of electronic and thermal Enthalpies -423.643176 Eh
Sum of electronic and thermal Free Energies -423.694367 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6498 -1.7092 0.2632 1.8474

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.2222 -59.0398 -54.0796 0.9273 -0.4962 1.2226

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