GENERAL INFO

Title: 000236219
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136568
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H8Cl3NO2
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: -2084.42145057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2614 1.4127 -0.0255 1.4369

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.0976 -121.3460 -134.2290 7.1330 -0.3398 -0.3898

JOB |

Energies

Energy Value Units
SCF Done: -2084.42148095 Eh
Zero-point correction 0.179370 Eh
Thermal correction to Energy 0.196573 Eh
Thermal correction to Enthalpy 0.197517 Eh
Thermal correction to Gibbs Free Energy 0.130661 Eh
Sum of electronic and zero-point Energies -2084.242111 Eh
Sum of electronic and thermal Energies -2084.224908 Eh
Sum of electronic and thermal Enthalpies -2084.223964 Eh
Sum of electronic and thermal Free Energies -2084.290820 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1831 1.4242 0.0439 1.4366

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.7448 -120.8957 -134.2469 5.8327 0.0579 0.0456

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