GENERAL INFO

Title: 000141055
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73661
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 Cl 1 O 3
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: -1111.78276518 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4705 -0.0313 -1.9347 3.9735

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8586 -89.0346 -98.4690 -12.5907 -4.8706 -1.7918

JOB |

Energies

Energy Value Units
SCF Done: -1111.78272930 Eh
Zero-point correction 0.216207 Eh
Thermal correction to Energy 0.232395 Eh
Thermal correction to Enthalpy 0.233339 Eh
Thermal correction to Gibbs Free Energy 0.170876 Eh
Sum of electronic and zero-point Energies -1111.566523 Eh
Sum of electronic and thermal Energies -1111.550334 Eh
Sum of electronic and thermal Enthalpies -1111.549390 Eh
Sum of electronic and thermal Free Energies -1111.611853 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5689 -0.6462 -1.6239 3.9738

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6911 -83.7974 -99.8367 -10.1901 -5.8507 -0.7305

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