GENERAL INFO

Title: 000252659
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159025
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13ClO4
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: -1224.96940353 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2910 2.7904 2.4438 3.9275

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3344 -104.0601 -115.3107 -7.5410 6.3669 2.1921

JOB |

Energies

Energy Value Units
SCF Done: -1224.96940803 Eh
Zero-point correction 0.228338 Eh
Thermal correction to Energy 0.244038 Eh
Thermal correction to Enthalpy 0.244982 Eh
Thermal correction to Gibbs Free Energy 0.181555 Eh
Sum of electronic and zero-point Energies -1224.741070 Eh
Sum of electronic and thermal Energies -1224.725370 Eh
Sum of electronic and thermal Enthalpies -1224.724426 Eh
Sum of electronic and thermal Free Energies -1224.787853 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0416 2.8910 -2.4459 3.9275

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2809 -101.8743 -112.6286 7.0308 10.7280 -0.7072

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