GENERAL INFO

Title: 000114771
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90065
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 Cl 3 N 7 O 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: -2339.81623902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3794 -2.0571 -1.7253 8.7990

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.3344 -136.1541 -161.2322 23.1012 7.9086 9.0624

JOB |

Energies

Energy Value Units
SCF Done: -2339.81621466 Eh
Zero-point correction 0.251115 Eh
Thermal correction to Energy 0.274194 Eh
Thermal correction to Enthalpy 0.275138 Eh
Thermal correction to Gibbs Free Energy 0.195198 Eh
Sum of electronic and zero-point Energies -2339.565099 Eh
Sum of electronic and thermal Energies -2339.542021 Eh
Sum of electronic and thermal Enthalpies -2339.541076 Eh
Sum of electronic and thermal Free Energies -2339.621017 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4395 -1.8816 1.6288 8.7988

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.2289 -132.3093 -162.3317 -22.3428 1.4446 -5.7673

Report data Creative Commons License
This HTML file Creative Commons License