GENERAL INFO

Title: 000162626
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101274
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 O 3
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: -691.661500977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5454 -2.1368 -0.9085 2.7892

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9283 -91.8130 -92.3398 1.9848 -4.3622 -1.7117

JOB |

Energies

Energy Value Units
SCF Done: -691.661409553 Eh
Zero-point correction 0.254167 Eh
Thermal correction to Energy 0.269096 Eh
Thermal correction to Enthalpy 0.270040 Eh
Thermal correction to Gibbs Free Energy 0.210917 Eh
Sum of electronic and zero-point Energies -691.407243 Eh
Sum of electronic and thermal Energies -691.392314 Eh
Sum of electronic and thermal Enthalpies -691.391370 Eh
Sum of electronic and thermal Free Energies -691.450493 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4765 2.2641 0.6876 2.7891

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2979 -92.0715 -92.1558 -0.2135 4.3692 -1.6500

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