GENERAL INFO

Title: 000007173
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3052
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 Cl 2 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: -1571.15385462 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7105 -3.7392 -1.4843 5.4729

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6488 -110.9606 -107.7489 -4.3379 -2.4269 -0.5319

JOB |

Energies

Energy Value Units
SCF Done: -1571.15388683 Eh
Zero-point correction 0.206917 Eh
Thermal correction to Energy 0.223972 Eh
Thermal correction to Enthalpy 0.224916 Eh
Thermal correction to Gibbs Free Energy 0.159100 Eh
Sum of electronic and zero-point Energies -1570.946970 Eh
Sum of electronic and thermal Energies -1570.929915 Eh
Sum of electronic and thermal Enthalpies -1570.928971 Eh
Sum of electronic and thermal Free Energies -1570.994787 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7694 -3.9627 0.2036 5.4729

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7505 -109.8505 -107.9112 7.2234 -0.3550 0.5187

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