GENERAL INFO

Title: 000297232
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189114
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: -691.646397047 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2669 1.6264 -2.7225 3.4150

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8665 -91.0081 -92.6405 5.1104 -0.2334 -1.2776

JOB |

Energies

Energy Value Units
SCF Done: -691.646371321 Eh
Zero-point correction 0.256813 Eh
Thermal correction to Energy 0.271182 Eh
Thermal correction to Enthalpy 0.272126 Eh
Thermal correction to Gibbs Free Energy 0.215302 Eh
Sum of electronic and zero-point Energies -691.389558 Eh
Sum of electronic and thermal Energies -691.375189 Eh
Sum of electronic and thermal Enthalpies -691.374245 Eh
Sum of electronic and thermal Free Energies -691.431070 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1720 1.7978 -2.6568 3.4153

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4808 -91.2527 -93.2779 4.6178 0.3920 -0.8410

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