GENERAL INFO

Title: 000241781
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146942
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12O4
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: -688.248293335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7401 7.4981 2.3448 8.0466

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3260 -81.7604 -84.3700 -5.3037 5.2952 1.8232

JOB |

Energies

Energy Value Units
SCF Done: -688.248335784 Eh
Zero-point correction 0.200546 Eh
Thermal correction to Energy 0.214873 Eh
Thermal correction to Enthalpy 0.215817 Eh
Thermal correction to Gibbs Free Energy 0.158990 Eh
Sum of electronic and zero-point Energies -688.047790 Eh
Sum of electronic and thermal Energies -688.033463 Eh
Sum of electronic and thermal Enthalpies -688.032519 Eh
Sum of electronic and thermal Free Energies -688.089345 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5449 6.1467 -2.5125 8.0468

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7193 -77.6540 -83.9569 2.0819 5.5352 0.8517

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