GENERAL INFO

Title: 000284212
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180125
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H10O5
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: -686.129702771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0068 1.1127 -4.2050 4.3498

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8492 -62.6814 -80.2467 0.0487 0.0356 4.7237

JOB |

Energies

Energy Value Units
SCF Done: -686.129671241 Eh
Zero-point correction 0.171017 Eh
Thermal correction to Energy 0.184831 Eh
Thermal correction to Enthalpy 0.185775 Eh
Thermal correction to Gibbs Free Energy 0.127362 Eh
Sum of electronic and zero-point Energies -685.958654 Eh
Sum of electronic and thermal Energies -685.944841 Eh
Sum of electronic and thermal Enthalpies -685.943897 Eh
Sum of electronic and thermal Free Energies -686.002309 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0040 0.1003 -4.3486 4.3498

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8517 -61.5153 -81.6201 -0.0179 -0.0203 0.6738

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