GENERAL INFO

Title: 000297396
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192268
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: -688.307210981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2886 1.4910 -0.2960 1.9928

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9073 -74.3205 -82.6342 -9.0877 -2.1500 -1.1487

JOB |

Energies

Energy Value Units
SCF Done: -688.307181559 Eh
Zero-point correction 0.202299 Eh
Thermal correction to Energy 0.215762 Eh
Thermal correction to Enthalpy 0.216706 Eh
Thermal correction to Gibbs Free Energy 0.161248 Eh
Sum of electronic and zero-point Energies -688.104883 Eh
Sum of electronic and thermal Energies -688.091420 Eh
Sum of electronic and thermal Enthalpies -688.090476 Eh
Sum of electronic and thermal Free Energies -688.145933 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1848 1.5269 0.4859 1.9928

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1730 -75.8346 -82.1544 9.3663 -1.0799 2.1346

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