GENERAL INFO

Title: 000107205
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85409
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 O 4
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: -612.229767230 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0214 0.0989 0.2370 0.2577

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0043 -66.8116 -73.5518 -5.1718 -9.1693 -5.6478

JOB |

Energies

Energy Value Units
SCF Done: -612.229764346 Eh
Zero-point correction 0.194434 Eh
Thermal correction to Energy 0.206097 Eh
Thermal correction to Enthalpy 0.207041 Eh
Thermal correction to Gibbs Free Energy 0.155004 Eh
Sum of electronic and zero-point Energies -612.035331 Eh
Sum of electronic and thermal Energies -612.023667 Eh
Sum of electronic and thermal Enthalpies -612.022723 Eh
Sum of electronic and thermal Free Energies -612.074760 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0238 0.0934 -0.2389 0.2577

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8445 -66.4401 -74.0882 4.8063 -9.3318 5.4490

Report data Creative Commons License
This HTML file Creative Commons License