GENERAL INFO

Title: 000156609
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95479
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: -801.494437221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9594 -0.5102 2.7151 2.9245

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0380 -94.4477 -95.0640 -14.3193 -6.1053 0.6741

JOB |

Energies

Energy Value Units
SCF Done: -801.494436408 Eh
Zero-point correction 0.209390 Eh
Thermal correction to Energy 0.226543 Eh
Thermal correction to Enthalpy 0.227488 Eh
Thermal correction to Gibbs Free Energy 0.161684 Eh
Sum of electronic and zero-point Energies -801.285046 Eh
Sum of electronic and thermal Energies -801.267893 Eh
Sum of electronic and thermal Enthalpies -801.266949 Eh
Sum of electronic and thermal Free Energies -801.332753 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1188 -0.2571 2.6895 2.9242

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0950 -93.6276 -95.4768 -15.2324 -3.5280 -0.4308

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