GENERAL INFO

Title: 000221658
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134979
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: -691.623251061 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7868 -1.2047 1.0436 2.3944

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1439 -91.8325 -89.9680 8.1459 -1.2773 0.9027

JOB |

Energies

Energy Value Units
SCF Done: -691.623278226 Eh
Zero-point correction 0.255523 Eh
Thermal correction to Energy 0.270670 Eh
Thermal correction to Enthalpy 0.271614 Eh
Thermal correction to Gibbs Free Energy 0.211334 Eh
Sum of electronic and zero-point Energies -691.367755 Eh
Sum of electronic and thermal Energies -691.352609 Eh
Sum of electronic and thermal Enthalpies -691.351665 Eh
Sum of electronic and thermal Free Energies -691.411944 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7875 -1.5210 -0.4728 2.3942

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4935 -92.3105 -89.6648 -8.1492 1.5605 0.2198

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