GENERAL INFO

Title: 000223596
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131674
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: -691.652516171 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3311 -1.4393 -1.6441 3.1951

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2447 -85.9322 -88.8123 -1.3133 1.5100 -0.2744

JOB |

Energies

Energy Value Units
SCF Done: -691.652494784 Eh
Zero-point correction 0.253884 Eh
Thermal correction to Energy 0.269911 Eh
Thermal correction to Enthalpy 0.270855 Eh
Thermal correction to Gibbs Free Energy 0.208798 Eh
Sum of electronic and zero-point Energies -691.398611 Eh
Sum of electronic and thermal Energies -691.382584 Eh
Sum of electronic and thermal Enthalpies -691.381640 Eh
Sum of electronic and thermal Free Energies -691.443696 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2853 1.9448 1.0984 3.1955

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0524 -86.5120 -88.4439 0.3143 -1.6942 -1.2171

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