GENERAL INFO

Title: 000210908
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126766
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13ClO3
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: -1073.72165846 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8777 -1.4241 -3.7491 4.1054

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1788 -91.7785 -93.9684 -1.8146 8.3258 2.0957

JOB |

Energies

Energy Value Units
SCF Done: -1073.72163117 Eh
Zero-point correction 0.212135 Eh
Thermal correction to Energy 0.227231 Eh
Thermal correction to Enthalpy 0.228176 Eh
Thermal correction to Gibbs Free Energy 0.166606 Eh
Sum of electronic and zero-point Energies -1073.509496 Eh
Sum of electronic and thermal Energies -1073.494400 Eh
Sum of electronic and thermal Enthalpies -1073.493456 Eh
Sum of electronic and thermal Free Energies -1073.555025 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1526 -3.5705 -1.6663 4.1053

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0540 -90.7929 -91.8407 -9.6307 2.6366 0.9777

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