GENERAL INFO

Title: 000182674
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113817
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: -691.661891513 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2425 0.8096 -2.5869 2.9818

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7672 -87.7605 -90.0661 1.2731 -3.9042 1.6412

JOB |

Energies

Energy Value Units
SCF Done: -691.661915527 Eh
Zero-point correction 0.254343 Eh
Thermal correction to Energy 0.270172 Eh
Thermal correction to Enthalpy 0.271116 Eh
Thermal correction to Gibbs Free Energy 0.210342 Eh
Sum of electronic and zero-point Energies -691.407573 Eh
Sum of electronic and thermal Energies -691.391743 Eh
Sum of electronic and thermal Enthalpies -691.390799 Eh
Sum of electronic and thermal Free Energies -691.451573 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2577 0.9503 2.5311 2.9818

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5791 -88.0449 -90.0143 -1.4244 -3.8863 -1.9031

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