GENERAL INFO

Title: 000193792
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115791
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -763.436961006 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0636 1.7776 -1.1117 2.3509

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2547 -72.8356 -90.3458 -9.1242 4.7943 -6.0713

JOB |

Energies

Energy Value Units
SCF Done: -763.436979387 Eh
Zero-point correction 0.206306 Eh
Thermal correction to Energy 0.221525 Eh
Thermal correction to Enthalpy 0.222469 Eh
Thermal correction to Gibbs Free Energy 0.162764 Eh
Sum of electronic and zero-point Energies -763.230673 Eh
Sum of electronic and thermal Energies -763.215454 Eh
Sum of electronic and thermal Enthalpies -763.214510 Eh
Sum of electronic and thermal Free Energies -763.274215 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3387 1.8364 0.6023 2.3510

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1186 -74.0291 -92.2314 11.6403 2.3289 0.5234

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