GENERAL INFO

Title: 000241376
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146585
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H15ClO6
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: -1452.61638546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0376 0.4211 0.3499 0.5488

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2642 -133.9878 -125.7770 -0.1067 0.0556 -8.5604

JOB |

Energies

Energy Value Units
SCF Done: -1452.61639205 Eh
Zero-point correction 0.266158 Eh
Thermal correction to Energy 0.288771 Eh
Thermal correction to Enthalpy 0.289715 Eh
Thermal correction to Gibbs Free Energy 0.211707 Eh
Sum of electronic and zero-point Energies -1452.350234 Eh
Sum of electronic and thermal Energies -1452.327621 Eh
Sum of electronic and thermal Enthalpies -1452.326677 Eh
Sum of electronic and thermal Free Energies -1452.404685 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4188 -0.0424 0.3521 0.5488

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0280 -118.2725 -125.8850 0.3407 -8.6700 0.0482

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