GENERAL INFO

Title: 000185397
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111115
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: -801.507474184 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9847 -0.2028 0.7993 1.2844

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9796 -75.6552 -99.3028 -1.6710 0.0828 -5.5931

JOB |

Energies

Energy Value Units
SCF Done: -801.507442235 Eh
Zero-point correction 0.212147 Eh
Thermal correction to Energy 0.228301 Eh
Thermal correction to Enthalpy 0.229245 Eh
Thermal correction to Gibbs Free Energy 0.166247 Eh
Sum of electronic and zero-point Energies -801.295295 Eh
Sum of electronic and thermal Energies -801.279141 Eh
Sum of electronic and thermal Enthalpies -801.278197 Eh
Sum of electronic and thermal Free Energies -801.341196 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0017 0.3649 0.7154 1.2838

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6020 -74.5125 -100.5358 -1.6942 -0.3415 0.3683

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