GENERAL INFO

Title: 000026579
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16881
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: -723.010370078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2089 0.1346 0.3971 1.2796

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6557 -66.8200 -87.6153 -3.0757 2.0512 -2.9360

JOB |

Energies

Energy Value Units
SCF Done: -723.010338383 Eh
Zero-point correction 0.156780 Eh
Thermal correction to Energy 0.169846 Eh
Thermal correction to Enthalpy 0.170790 Eh
Thermal correction to Gibbs Free Energy 0.116057 Eh
Sum of electronic and zero-point Energies -722.853558 Eh
Sum of electronic and thermal Energies -722.840492 Eh
Sum of electronic and thermal Enthalpies -722.839548 Eh
Sum of electronic and thermal Free Energies -722.894282 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2073 0.0180 0.4228 1.2794

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7833 -66.8939 -88.1373 -2.8239 -1.3933 -0.3323

Report data Creative Commons License
This HTML file Creative Commons License