GENERAL INFO

Title: 000251988
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154608
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H7Cl3
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: -1878.84962111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1874 -1.6227 -0.0002 1.6334

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3977 -102.2074 -116.0000 -1.0746 -0.0001 0.0021

JOB |

Energies

Energy Value Units
SCF Done: -1878.84961956 Eh
Zero-point correction 0.155830 Eh
Thermal correction to Energy 0.168952 Eh
Thermal correction to Enthalpy 0.169897 Eh
Thermal correction to Gibbs Free Energy 0.115031 Eh
Sum of electronic and zero-point Energies -1878.693789 Eh
Sum of electronic and thermal Energies -1878.680667 Eh
Sum of electronic and thermal Enthalpies -1878.679723 Eh
Sum of electronic and thermal Free Energies -1878.734589 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1661 -1.6250 0.0002 1.6335

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4459 -101.8074 -115.9999 0.6395 0.0000 -0.0022

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