GENERAL INFO

Title: 000020241
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14987
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: -423.737735420 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0017 -2.9934 -0.0457 2.9937

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6505 -54.1697 -51.1536 0.0992 -7.6038 -0.0385

JOB |

Energies

Energy Value Units
SCF Done: -423.737733773 Eh
Zero-point correction 0.176682 Eh
Thermal correction to Energy 0.186746 Eh
Thermal correction to Enthalpy 0.187690 Eh
Thermal correction to Gibbs Free Energy 0.139589 Eh
Sum of electronic and zero-point Energies -423.561052 Eh
Sum of electronic and thermal Energies -423.550988 Eh
Sum of electronic and thermal Enthalpies -423.550044 Eh
Sum of electronic and thermal Free Energies -423.598145 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 2.9937 0.0044 2.9937

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6641 -54.2698 -51.1395 -0.0102 7.5799 -0.0037

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