GENERAL INFO

Title: 000282175
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191462
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H12O3
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: -537.054516167 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5747 3.0069 1.2461 4.1501

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0465 -73.2047 -65.2063 -13.2370 10.7045 5.0478

JOB |

Energies

Energy Value Units
SCF Done: -537.054520728 Eh
Zero-point correction 0.186986 Eh
Thermal correction to Energy 0.198889 Eh
Thermal correction to Enthalpy 0.199833 Eh
Thermal correction to Gibbs Free Energy 0.147693 Eh
Sum of electronic and zero-point Energies -536.867535 Eh
Sum of electronic and thermal Energies -536.855632 Eh
Sum of electronic and thermal Enthalpies -536.854688 Eh
Sum of electronic and thermal Free Energies -536.906827 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1637 2.2734 1.4307 4.1502

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4744 -68.8143 -64.5768 -13.9964 10.8347 2.0681

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