GENERAL INFO

Title: 000223161
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132011
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: -537.004737906 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8133 -1.9998 0.0096 5.2123

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.9699 -71.0563 -64.3964 -10.3549 0.3613 -0.0434

JOB |

Energies

Energy Value Units
SCF Done: -537.004726130 Eh
Zero-point correction 0.186280 Eh
Thermal correction to Energy 0.197836 Eh
Thermal correction to Enthalpy 0.198780 Eh
Thermal correction to Gibbs Free Energy 0.147459 Eh
Sum of electronic and zero-point Energies -536.818446 Eh
Sum of electronic and thermal Energies -536.806890 Eh
Sum of electronic and thermal Enthalpies -536.805946 Eh
Sum of electronic and thermal Free Energies -536.857268 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7736 2.0929 0.0073 5.2123

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.2355 -71.3766 -64.4052 -9.7350 -0.0087 -0.0070

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