GENERAL INFO

Title: 000154799
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97406
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 8 Cl 3 N 1 O 3
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: -2159.47691120 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5803 -2.5064 -1.3192 2.8913

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1925 -142.0269 -134.4248 17.2130 6.0566 3.4636

JOB |

Energies

Energy Value Units
SCF Done: -2159.47690914 Eh
Zero-point correction 0.180298 Eh
Thermal correction to Energy 0.199055 Eh
Thermal correction to Enthalpy 0.199999 Eh
Thermal correction to Gibbs Free Energy 0.129590 Eh
Sum of electronic and zero-point Energies -2159.296611 Eh
Sum of electronic and thermal Energies -2159.277854 Eh
Sum of electronic and thermal Enthalpies -2159.276910 Eh
Sum of electronic and thermal Free Energies -2159.347320 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6376 2.5971 -1.1003 2.8917

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8294 -134.5506 -142.6509 -16.5073 9.6124 3.3319

Report data Creative Commons License
This HTML file Creative Commons License