GENERAL INFO

Title: 000219639
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128728
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: -688.268803708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9987 3.1816 1.8878 6.2188

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7801 -79.0877 -84.2176 5.9343 1.0604 -3.5363

JOB |

Energies

Energy Value Units
SCF Done: -688.268816147 Eh
Zero-point correction 0.201306 Eh
Thermal correction to Energy 0.215945 Eh
Thermal correction to Enthalpy 0.216889 Eh
Thermal correction to Gibbs Free Energy 0.159905 Eh
Sum of electronic and zero-point Energies -688.067510 Eh
Sum of electronic and thermal Energies -688.052871 Eh
Sum of electronic and thermal Enthalpies -688.051927 Eh
Sum of electronic and thermal Free Energies -688.108911 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4855 2.9010 0.4045 6.2186

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2906 -78.2593 -81.3610 3.4680 -0.5686 -4.1167

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