GENERAL INFO

Title: 000242320
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152526
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H12O4
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: -612.212959430 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2165 -0.7788 -2.4011 2.5335

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9301 -70.0866 -76.7218 4.6512 -2.6325 -2.9486

JOB |

Energies

Energy Value Units
SCF Done: -612.212943502 Eh
Zero-point correction 0.193165 Eh
Thermal correction to Energy 0.205871 Eh
Thermal correction to Enthalpy 0.206815 Eh
Thermal correction to Gibbs Free Energy 0.150759 Eh
Sum of electronic and zero-point Energies -612.019779 Eh
Sum of electronic and thermal Energies -612.007072 Eh
Sum of electronic and thermal Enthalpies -612.006128 Eh
Sum of electronic and thermal Free Energies -612.062185 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2294 -0.3104 -2.5039 2.5334

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9745 -68.9093 -77.9971 5.4491 0.5618 -0.6607

Report data Creative Commons License
This HTML file Creative Commons License