GENERAL INFO

Title: 000240602
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149505
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: -537.029011191 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7864 -1.9606 1.0238 3.5575

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3845 -66.2180 -69.1623 -9.4955 8.3531 1.4822

JOB |

Energies

Energy Value Units
SCF Done: -537.029008505 Eh
Zero-point correction 0.190133 Eh
Thermal correction to Energy 0.200128 Eh
Thermal correction to Enthalpy 0.201072 Eh
Thermal correction to Gibbs Free Energy 0.154424 Eh
Sum of electronic and zero-point Energies -536.838876 Eh
Sum of electronic and thermal Energies -536.828881 Eh
Sum of electronic and thermal Enthalpies -536.827937 Eh
Sum of electronic and thermal Free Energies -536.874584 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7163 2.2748 -0.3209 3.5576

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2987 -68.2687 -67.5578 11.3963 -5.6897 1.5456

Report data Creative Commons License
This HTML file Creative Commons License