GENERAL INFO

Title: 000085462
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54238
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -801.497080230 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3100 -0.2393 3.3330 3.3559

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3504 -84.8816 -99.3249 -0.4641 -1.1743 -2.6299

JOB |

Energies

Energy Value Units
SCF Done: -801.497101415 Eh
Zero-point correction 0.212396 Eh
Thermal correction to Energy 0.228368 Eh
Thermal correction to Enthalpy 0.229312 Eh
Thermal correction to Gibbs Free Energy 0.165655 Eh
Sum of electronic and zero-point Energies -801.284705 Eh
Sum of electronic and thermal Energies -801.268734 Eh
Sum of electronic and thermal Enthalpies -801.267790 Eh
Sum of electronic and thermal Free Energies -801.331446 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3170 0.8297 -3.2366 3.3562

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8895 -87.4809 -96.4193 3.2291 -1.5153 6.3036

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