GENERAL INFO

Title: 000154316
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97776
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -839.471939068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1765 -1.0145 -3.1759 3.9815

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2452 -98.6462 -101.4237 -5.2332 13.6370 -3.0261

JOB |

Energies

Energy Value Units
SCF Done: -839.471945165 Eh
Zero-point correction 0.215815 Eh
Thermal correction to Energy 0.232069 Eh
Thermal correction to Enthalpy 0.233013 Eh
Thermal correction to Gibbs Free Energy 0.171216 Eh
Sum of electronic and zero-point Energies -839.256131 Eh
Sum of electronic and thermal Energies -839.239876 Eh
Sum of electronic and thermal Enthalpies -839.238932 Eh
Sum of electronic and thermal Free Energies -839.300729 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9358 0.9196 -3.3556 3.9816

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6185 -97.2184 -103.3241 -7.4310 -12.0329 2.6336

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