GENERAL INFO

Title: 000006858
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3303
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -688.239270761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9343 2.0434 -1.9965 4.8621

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4775 -69.0241 -82.6200 -3.4890 -5.9544 0.1343

JOB |

Energies

Energy Value Units
SCF Done: -688.239263195 Eh
Zero-point correction 0.201157 Eh
Thermal correction to Energy 0.215974 Eh
Thermal correction to Enthalpy 0.216918 Eh
Thermal correction to Gibbs Free Energy 0.159255 Eh
Sum of electronic and zero-point Energies -688.038106 Eh
Sum of electronic and thermal Energies -688.023289 Eh
Sum of electronic and thermal Enthalpies -688.022345 Eh
Sum of electronic and thermal Free Energies -688.080008 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9980 2.2787 1.5684 4.8617

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0069 -69.3417 -84.1464 4.2588 -6.2871 -0.1647

Report data Creative Commons License
This HTML file Creative Commons License