GENERAL INFO

Title: 000278206
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177141
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: -691.659964995 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6742 3.3513 -1.7657 5.2772

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8818 -92.3809 -90.2896 15.3386 0.4869 0.0142

JOB |

Energies

Energy Value Units
SCF Done: -691.660022547 Eh
Zero-point correction 0.256636 Eh
Thermal correction to Energy 0.271244 Eh
Thermal correction to Enthalpy 0.272188 Eh
Thermal correction to Gibbs Free Energy 0.214324 Eh
Sum of electronic and zero-point Energies -691.403387 Eh
Sum of electronic and thermal Energies -691.388778 Eh
Sum of electronic and thermal Enthalpies -691.387834 Eh
Sum of electronic and thermal Free Energies -691.445699 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0935 3.5789 2.3381 5.2769

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5143 -96.0141 -91.0283 -14.9593 -1.2439 -2.0055

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