GENERAL INFO

Title: 000277107
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174268
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: -691.652211059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6846 1.0876 2.7497 5.5398

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9896 -79.5758 -92.7624 9.8170 3.9109 -0.9267

JOB |

Energies

Energy Value Units
SCF Done: -691.652273037 Eh
Zero-point correction 0.256003 Eh
Thermal correction to Energy 0.270873 Eh
Thermal correction to Enthalpy 0.271817 Eh
Thermal correction to Gibbs Free Energy 0.214000 Eh
Sum of electronic and zero-point Energies -691.396270 Eh
Sum of electronic and thermal Energies -691.381400 Eh
Sum of electronic and thermal Enthalpies -691.380456 Eh
Sum of electronic and thermal Free Energies -691.438273 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4001 1.4113 3.0548 5.5394

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8943 -80.7282 -93.6106 10.7891 4.4017 -2.2551

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