GENERAL INFO

Title: 000060572
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45474
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 11 Cl 1 O 4
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: -1223.76476168 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4883 5.2729 0.4037 6.3352

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1366 -120.6737 -103.2809 19.1940 -9.0832 -0.6603

JOB |

Energies

Energy Value Units
SCF Done: -1223.76476302 Eh
Zero-point correction 0.205471 Eh
Thermal correction to Energy 0.221321 Eh
Thermal correction to Enthalpy 0.222265 Eh
Thermal correction to Gibbs Free Energy 0.161073 Eh
Sum of electronic and zero-point Energies -1223.559292 Eh
Sum of electronic and thermal Energies -1223.543442 Eh
Sum of electronic and thermal Enthalpies -1223.542498 Eh
Sum of electronic and thermal Free Energies -1223.603691 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9878 -4.8031 1.0780 6.3352

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3124 -119.8742 -107.5713 -11.4786 10.8543 8.0286

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