GENERAL INFO

Title: 000086774
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58335
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: -423.736595508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4725 -0.3889 2.2865 2.3670

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.7661 -49.2152 -55.6748 1.0540 1.3645 -1.4075

JOB |

Energies

Energy Value Units
SCF Done: -423.736602562 Eh
Zero-point correction 0.173421 Eh
Thermal correction to Energy 0.184988 Eh
Thermal correction to Enthalpy 0.185932 Eh
Thermal correction to Gibbs Free Energy 0.134718 Eh
Sum of electronic and zero-point Energies -423.563182 Eh
Sum of electronic and thermal Energies -423.551614 Eh
Sum of electronic and thermal Enthalpies -423.550670 Eh
Sum of electronic and thermal Free Energies -423.601885 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5180 0.3164 2.2878 2.3669

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.7028 -49.3088 -55.4136 1.0872 -1.0243 1.4741

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