GENERAL INFO

Title: 000221663
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132671
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: -691.630851255 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1693 2.3622 1.4088 2.7556

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9759 -85.5507 -91.6588 5.6566 -6.0765 0.0904

JOB |

Energies

Energy Value Units
SCF Done: -691.630841637 Eh
Zero-point correction 0.255573 Eh
Thermal correction to Energy 0.270422 Eh
Thermal correction to Enthalpy 0.271366 Eh
Thermal correction to Gibbs Free Energy 0.212789 Eh
Sum of electronic and zero-point Energies -691.375268 Eh
Sum of electronic and thermal Energies -691.360420 Eh
Sum of electronic and thermal Enthalpies -691.359475 Eh
Sum of electronic and thermal Free Energies -691.418053 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4275 1.9666 1.8833 2.7562

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0224 -87.3886 -91.0216 6.2951 -4.8056 1.4035

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