GENERAL INFO

Title: 000267232
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165279
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H6Cl3NO
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: -2008.03412346 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2669 1.1237 0.0000 1.1550

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6406 -106.0078 -126.8644 -3.2042 0.0002 -0.0015

JOB |

Energies

Energy Value Units
SCF Done: -2008.03413260 Eh
Zero-point correction 0.153020 Eh
Thermal correction to Energy 0.168063 Eh
Thermal correction to Enthalpy 0.169007 Eh
Thermal correction to Gibbs Free Energy 0.109911 Eh
Sum of electronic and zero-point Energies -2007.881113 Eh
Sum of electronic and thermal Energies -2007.866070 Eh
Sum of electronic and thermal Enthalpies -2007.865126 Eh
Sum of electronic and thermal Free Energies -2007.924222 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2479 1.1281 0.0000 1.1550

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7088 -105.5814 -126.8646 2.8482 0.0002 0.0015

Report data Creative Commons License
This HTML file Creative Commons License