GENERAL INFO

Title: 000149924
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80884
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 9 Cl 3 N 1 O 4 P 1
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: -2576.34343769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9122 4.8529 3.0452 8.9779

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.0530 -148.8192 -151.8280 0.8237 -3.1206 1.7526

JOB |

Energies

Energy Value Units
SCF Done: -2576.34346004 Eh
Zero-point correction 0.196432 Eh
Thermal correction to Energy 0.217938 Eh
Thermal correction to Enthalpy 0.218882 Eh
Thermal correction to Gibbs Free Energy 0.141818 Eh
Sum of electronic and zero-point Energies -2576.147028 Eh
Sum of electronic and thermal Energies -2576.125522 Eh
Sum of electronic and thermal Enthalpies -2576.124578 Eh
Sum of electronic and thermal Free Energies -2576.201642 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3229 -2.4565 2.2996 8.9773

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.5311 -150.9882 -152.3569 14.9502 2.8563 -3.1735

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