GENERAL INFO

Title: 000234414
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135917
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14O6
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: -953.936658180 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7630 1.1970 0.9753 2.3435

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7689 -113.8766 -117.3961 10.9593 3.4253 2.4518

JOB |

Energies

Energy Value Units
SCF Done: -953.936644343 Eh
Zero-point correction 0.252963 Eh
Thermal correction to Energy 0.270420 Eh
Thermal correction to Enthalpy 0.271365 Eh
Thermal correction to Gibbs Free Energy 0.207063 Eh
Sum of electronic and zero-point Energies -953.683682 Eh
Sum of electronic and thermal Energies -953.666224 Eh
Sum of electronic and thermal Enthalpies -953.665280 Eh
Sum of electronic and thermal Free Energies -953.729582 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7897 1.1688 -0.9606 2.3435

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7692 -114.2766 -117.4198 -10.3820 3.0719 -2.2857

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