GENERAL INFO

Title: 000221407
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132875
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H9Cl2NO
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: -1549.90134177 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2636 -1.0532 -0.0922 1.6476

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1787 -116.2229 -113.0602 7.4337 -0.3668 -0.3724

JOB |

Energies

Energy Value Units
SCF Done: -1549.90135042 Eh
Zero-point correction 0.185578 Eh
Thermal correction to Energy 0.200134 Eh
Thermal correction to Enthalpy 0.201078 Eh
Thermal correction to Gibbs Free Energy 0.141863 Eh
Sum of electronic and zero-point Energies -1549.715772 Eh
Sum of electronic and thermal Energies -1549.701216 Eh
Sum of electronic and thermal Enthalpies -1549.700272 Eh
Sum of electronic and thermal Free Energies -1549.759487 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3324 0.4547 -0.8559 1.6476

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0756 -113.7076 -116.9474 -2.5973 3.9329 1.5834

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