GENERAL INFO

Title: 000297237
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189107
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: -612.183461389 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3801 0.0196 2.8589 2.8841

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8031 -58.7017 -78.7509 -2.5944 -4.3507 -1.3488

JOB |

Energies

Energy Value Units
SCF Done: -612.183428988 Eh
Zero-point correction 0.189071 Eh
Thermal correction to Energy 0.202676 Eh
Thermal correction to Enthalpy 0.203620 Eh
Thermal correction to Gibbs Free Energy 0.148345 Eh
Sum of electronic and zero-point Energies -611.994358 Eh
Sum of electronic and thermal Energies -611.980753 Eh
Sum of electronic and thermal Enthalpies -611.979809 Eh
Sum of electronic and thermal Free Energies -612.035084 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3637 -0.2097 -2.8533 2.8841

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8353 -58.4980 -79.0204 1.9310 -4.3558 -0.2585

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