GENERAL INFO

Title: 000034752
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26938
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: -423.836122922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2235 1.1080 1.0212 1.5233

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.9656 -56.8149 -56.7112 -0.3315 1.5247 -2.3047

JOB |

Energies

Energy Value Units
SCF Done: -423.836132187 Eh
Zero-point correction 0.175930 Eh
Thermal correction to Energy 0.186874 Eh
Thermal correction to Enthalpy 0.187818 Eh
Thermal correction to Gibbs Free Energy 0.137220 Eh
Sum of electronic and zero-point Energies -423.660202 Eh
Sum of electronic and thermal Energies -423.649258 Eh
Sum of electronic and thermal Enthalpies -423.648314 Eh
Sum of electronic and thermal Free Energies -423.698912 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2286 -1.3968 0.5632 1.5233

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.0232 -58.2690 -55.1251 0.2418 -1.6580 1.6542

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