GENERAL INFO

Title: 000154320
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97772
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: -839.461612538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1541 -0.7437 -2.2629 3.2115

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0347 -90.6224 -106.7044 -4.0248 10.7704 -6.5549

JOB |

Energies

Energy Value Units
SCF Done: -839.461610669 Eh
Zero-point correction 0.216606 Eh
Thermal correction to Energy 0.231796 Eh
Thermal correction to Enthalpy 0.232740 Eh
Thermal correction to Gibbs Free Energy 0.172596 Eh
Sum of electronic and zero-point Energies -839.245005 Eh
Sum of electronic and thermal Energies -839.229815 Eh
Sum of electronic and thermal Enthalpies -839.228871 Eh
Sum of electronic and thermal Free Energies -839.289015 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1556 -0.5480 -2.3163 3.2112

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9859 -89.6786 -108.3686 -5.1116 10.4223 -4.3016

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