GENERAL INFO

Title: 000239651
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153787
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: -537.037149772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1790 -0.6757 -2.7138 2.8023

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4403 -65.7285 -67.0855 0.5940 -2.0468 -3.2604

JOB |

Energies

Energy Value Units
SCF Done: -537.037134610 Eh
Zero-point correction 0.187167 Eh
Thermal correction to Energy 0.198592 Eh
Thermal correction to Enthalpy 0.199536 Eh
Thermal correction to Gibbs Free Energy 0.150219 Eh
Sum of electronic and zero-point Energies -536.849968 Eh
Sum of electronic and thermal Energies -536.838543 Eh
Sum of electronic and thermal Enthalpies -536.837599 Eh
Sum of electronic and thermal Free Energies -536.886916 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2290 -0.3322 2.7730 2.8022

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4641 -63.6613 -69.3792 -1.4783 1.3646 -1.9893

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