GENERAL INFO

Title: 000043110
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29491
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: -839.497579444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8430 0.0117 1.8486 2.6104

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1964 -97.5360 -92.9392 2.3015 4.7055 1.8673

JOB |

Energies

Energy Value Units
SCF Done: -839.497528185 Eh
Zero-point correction 0.218083 Eh
Thermal correction to Energy 0.232951 Eh
Thermal correction to Enthalpy 0.233895 Eh
Thermal correction to Gibbs Free Energy 0.173640 Eh
Sum of electronic and zero-point Energies -839.279445 Eh
Sum of electronic and thermal Energies -839.264578 Eh
Sum of electronic and thermal Enthalpies -839.263633 Eh
Sum of electronic and thermal Free Energies -839.323889 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7396 -1.8110 1.7279 2.6100

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8220 -94.6985 -92.3599 2.3295 3.1938 4.1961

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