GENERAL INFO

Title: 000019490
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15494
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: -423.855379554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9568 4.6843 1.5374 5.3043

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0828 -61.7644 -53.2101 -3.1753 -0.9922 -2.2689

JOB |

Energies

Energy Value Units
SCF Done: -423.855388157 Eh
Zero-point correction 0.178903 Eh
Thermal correction to Energy 0.188420 Eh
Thermal correction to Enthalpy 0.189364 Eh
Thermal correction to Gibbs Free Energy 0.144643 Eh
Sum of electronic and zero-point Energies -423.676485 Eh
Sum of electronic and thermal Energies -423.666969 Eh
Sum of electronic and thermal Enthalpies -423.666024 Eh
Sum of electronic and thermal Free Energies -423.710745 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7706 -4.7884 1.4393 5.3043

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.9446 -62.5613 -53.0702 -3.0490 0.8625 2.1239

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