GENERAL INFO

Title: 000077044
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48327
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 O 5
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: -723.006746707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4216 0.0315 1.3795 4.6319

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2272 -72.6542 -80.8749 14.4736 -1.7760 -3.5243

JOB |

Energies

Energy Value Units
SCF Done: -723.006774727 Eh
Zero-point correction 0.156118 Eh
Thermal correction to Energy 0.169121 Eh
Thermal correction to Enthalpy 0.170065 Eh
Thermal correction to Gibbs Free Energy 0.116081 Eh
Sum of electronic and zero-point Energies -722.850657 Eh
Sum of electronic and thermal Energies -722.837654 Eh
Sum of electronic and thermal Enthalpies -722.836710 Eh
Sum of electronic and thermal Free Energies -722.890694 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3381 -1.0182 1.2638 4.6317

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5413 -66.6135 -81.2877 8.6274 0.0090 3.5076

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