GENERAL INFO

Title: 000097807
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62426
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: -688.261419220 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1660 1.6576 -0.2995 3.5862

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7044 -81.2862 -84.4559 -7.6062 -4.7731 2.3946

JOB |

Energies

Energy Value Units
SCF Done: -688.261426989 Eh
Zero-point correction 0.204172 Eh
Thermal correction to Energy 0.217467 Eh
Thermal correction to Enthalpy 0.218411 Eh
Thermal correction to Gibbs Free Energy 0.163121 Eh
Sum of electronic and zero-point Energies -688.057255 Eh
Sum of electronic and thermal Energies -688.043960 Eh
Sum of electronic and thermal Enthalpies -688.043016 Eh
Sum of electronic and thermal Free Energies -688.098306 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0965 1.6509 -0.7387 3.5861

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0950 -79.6233 -85.4223 -9.2919 -2.2253 1.2480

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