GENERAL INFO

Title: 000202020
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121446
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 O 4
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: -688.279322868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0308 -1.2696 0.6715 1.4366

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7597 -73.8952 -84.7101 -2.0379 4.7562 2.5590

JOB |

Energies

Energy Value Units
SCF Done: -688.279372054 Eh
Zero-point correction 0.201771 Eh
Thermal correction to Energy 0.216048 Eh
Thermal correction to Enthalpy 0.216992 Eh
Thermal correction to Gibbs Free Energy 0.159316 Eh
Sum of electronic and zero-point Energies -688.077601 Eh
Sum of electronic and thermal Energies -688.063324 Eh
Sum of electronic and thermal Enthalpies -688.062380 Eh
Sum of electronic and thermal Free Energies -688.120056 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3415 1.3119 0.4747 1.4363

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1642 -75.6746 -84.5985 -1.1118 -1.9283 -5.0876

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