GENERAL INFO

Title: 000239289
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154073
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H12O5
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: -687.306156501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3268 0.6057 1.0184 1.2291

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4221 -80.2526 -76.7842 15.3378 2.9787 7.9124

JOB |

Energies

Energy Value Units
SCF Done: -687.306143607 Eh
Zero-point correction 0.195670 Eh
Thermal correction to Energy 0.209542 Eh
Thermal correction to Enthalpy 0.210486 Eh
Thermal correction to Gibbs Free Energy 0.151164 Eh
Sum of electronic and zero-point Energies -687.110474 Eh
Sum of electronic and thermal Energies -687.096602 Eh
Sum of electronic and thermal Enthalpies -687.095657 Eh
Sum of electronic and thermal Free Energies -687.154980 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1840 -0.4672 -1.1218 1.2291

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8350 -84.4733 -74.4633 -6.6704 15.4297 3.1790

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