GENERAL INFO

Title: 000239885
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153625
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: -691.620786349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9872 0.4997 0.0347 1.1070

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1367 -75.7308 -95.1147 -5.7370 -2.1125 -1.2874

JOB |

Energies

Energy Value Units
SCF Done: -691.620804968 Eh
Zero-point correction 0.256310 Eh
Thermal correction to Energy 0.270646 Eh
Thermal correction to Enthalpy 0.271591 Eh
Thermal correction to Gibbs Free Energy 0.215124 Eh
Sum of electronic and zero-point Energies -691.364495 Eh
Sum of electronic and thermal Energies -691.350159 Eh
Sum of electronic and thermal Enthalpies -691.349214 Eh
Sum of electronic and thermal Free Energies -691.405681 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9731 0.5267 0.0302 1.1069

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1358 -76.0745 -95.0756 -5.7075 -2.7293 -0.6603

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