GENERAL INFO

Title: 000068441
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43509
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 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: -763.410849547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2893 0.3197 1.2304 4.4737

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3992 -67.8231 -94.2069 -10.9092 6.3948 1.9264

JOB |

Energies

Energy Value Units
SCF Done: -763.410830091 Eh
Zero-point correction 0.205787 Eh
Thermal correction to Energy 0.220702 Eh
Thermal correction to Enthalpy 0.221646 Eh
Thermal correction to Gibbs Free Energy 0.163963 Eh
Sum of electronic and zero-point Energies -763.205043 Eh
Sum of electronic and thermal Energies -763.190128 Eh
Sum of electronic and thermal Enthalpies -763.189184 Eh
Sum of electronic and thermal Free Energies -763.246867 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2829 0.2333 1.2713 4.4737

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3044 -68.2773 -94.3855 -10.9651 6.3458 2.0706

Report data Creative Commons License
This HTML file Creative Commons License