GENERAL INFO

Title: 000105844
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86601
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: -688.285485088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6472 -3.1272 -1.2296 3.7422

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2058 -81.3989 -87.3998 1.8243 3.5707 1.1953

JOB |

Energies

Energy Value Units
SCF Done: -688.285457300 Eh
Zero-point correction 0.201171 Eh
Thermal correction to Energy 0.215854 Eh
Thermal correction to Enthalpy 0.216798 Eh
Thermal correction to Gibbs Free Energy 0.157933 Eh
Sum of electronic and zero-point Energies -688.084286 Eh
Sum of electronic and thermal Energies -688.069603 Eh
Sum of electronic and thermal Enthalpies -688.068659 Eh
Sum of electronic and thermal Free Energies -688.127524 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9371 3.0663 -0.9196 3.7417

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0755 -81.3793 -87.4730 3.5383 -3.0673 -0.9575

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