GENERAL INFO

Title: 000254514
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157253
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13ClO3
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: -1149.80644801 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9171 0.7182 0.2827 2.0667

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8850 -106.1118 -97.6842 6.6463 2.2318 1.7589

JOB |

Energies

Energy Value Units
SCF Done: -1149.80638604 Eh
Zero-point correction 0.221898 Eh
Thermal correction to Energy 0.237419 Eh
Thermal correction to Enthalpy 0.238363 Eh
Thermal correction to Gibbs Free Energy 0.176910 Eh
Sum of electronic and zero-point Energies -1149.584488 Eh
Sum of electronic and thermal Energies -1149.568967 Eh
Sum of electronic and thermal Enthalpies -1149.568023 Eh
Sum of electronic and thermal Free Energies -1149.629476 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9471 0.4717 0.5095 2.0672

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6493 -93.9115 -99.4193 6.1736 1.6216 -1.2713

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