GENERAL INFO

Title: 000010741
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6409
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 O 4
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: -650.202139364 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3490 4.5466 -0.8811 4.8236

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2510 -76.7201 -75.9104 -10.6189 -2.6659 -0.6681

JOB |

Energies

Energy Value Units
SCF Done: -650.202170583 Eh
Zero-point correction 0.196483 Eh
Thermal correction to Energy 0.210478 Eh
Thermal correction to Enthalpy 0.211423 Eh
Thermal correction to Gibbs Free Energy 0.155426 Eh
Sum of electronic and zero-point Energies -650.005688 Eh
Sum of electronic and thermal Energies -649.991692 Eh
Sum of electronic and thermal Enthalpies -649.990748 Eh
Sum of electronic and thermal Free Energies -650.046744 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5900 4.5283 0.4846 4.8237

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9558 -64.3978 -76.1569 5.9343 -3.1863 -1.9868

Report data Creative Commons License
This HTML file Creative Commons License