GENERAL INFO

Title: 000081211
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50128
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: -612.200521247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0029 -0.0004 -1.8311 1.8311

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9897 -85.4732 -66.4853 14.8346 0.0060 0.0102

JOB |

Energies

Energy Value Units
SCF Done: -612.200564452 Eh
Zero-point correction 0.189020 Eh
Thermal correction to Energy 0.202190 Eh
Thermal correction to Enthalpy 0.203134 Eh
Thermal correction to Gibbs Free Energy 0.150137 Eh
Sum of electronic and zero-point Energies -612.011544 Eh
Sum of electronic and thermal Energies -611.998374 Eh
Sum of electronic and thermal Enthalpies -611.997430 Eh
Sum of electronic and thermal Free Energies -612.050428 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0019 -0.0013 1.8308 1.8308

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3479 -88.1138 -66.5078 -13.1230 0.0031 -0.0104

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