GENERAL INFO

Title: 000222539
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132572
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16O3
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: -691.659310458 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1015 -0.6486 0.1041 1.2825

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7599 -83.0990 -88.8160 1.3735 -2.5437 -1.0266

JOB |

Energies

Energy Value Units
SCF Done: -691.659262653 Eh
Zero-point correction 0.255766 Eh
Thermal correction to Energy 0.271180 Eh
Thermal correction to Enthalpy 0.272124 Eh
Thermal correction to Gibbs Free Energy 0.209469 Eh
Sum of electronic and zero-point Energies -691.403496 Eh
Sum of electronic and thermal Energies -691.388083 Eh
Sum of electronic and thermal Enthalpies -691.387139 Eh
Sum of electronic and thermal Free Energies -691.449793 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2502 0.2233 -0.1773 1.2823

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3921 -83.8720 -88.5126 -0.3810 3.1051 -0.3920

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