GENERAL INFO

Title: 000010742
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6408
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 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: -724.186827605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5825 2.9980 -0.0001 3.0541

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6846 -60.0973 -83.0221 -5.0184 0.0023 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -724.186807010 Eh
Zero-point correction 0.179134 Eh
Thermal correction to Energy 0.193007 Eh
Thermal correction to Enthalpy 0.193951 Eh
Thermal correction to Gibbs Free Energy 0.138640 Eh
Sum of electronic and zero-point Energies -724.007673 Eh
Sum of electronic and thermal Energies -723.993800 Eh
Sum of electronic and thermal Enthalpies -723.992856 Eh
Sum of electronic and thermal Free Energies -724.048167 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0353 -3.0535 -0.0001 3.0537

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6238 -59.2838 -83.0214 0.5701 -0.0022 0.0015

Report data Creative Commons License
This HTML file Creative Commons License