GENERAL INFO

Title: 000271570
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171943
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H8O5
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: -684.937312369 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7481 2.7028 -0.0014 2.8045

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.9454 -82.6045 -74.2650 1.9079 -0.0014 0.0050

JOB |

Energies

Energy Value Units
SCF Done: -684.937321352 Eh
Zero-point correction 0.150533 Eh
Thermal correction to Energy 0.162372 Eh
Thermal correction to Enthalpy 0.163317 Eh
Thermal correction to Gibbs Free Energy 0.111300 Eh
Sum of electronic and zero-point Energies -684.786788 Eh
Sum of electronic and thermal Energies -684.774949 Eh
Sum of electronic and thermal Enthalpies -684.774005 Eh
Sum of electronic and thermal Free Energies -684.826021 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8299 2.6788 0.0008 2.8044

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.9837 -82.4340 -74.2651 -0.8098 0.0010 -0.0042

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