GENERAL INFO

Title: 000221828
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130464
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H8Cl3NO
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: -2009.27777213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8161 2.3598 -0.2629 2.5108

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0142 -121.0362 -128.1811 -11.4602 -0.6142 -1.5338

JOB |

Energies

Energy Value Units
SCF Done: -2009.27774633 Eh
Zero-point correction 0.175755 Eh
Thermal correction to Energy 0.191752 Eh
Thermal correction to Enthalpy 0.192697 Eh
Thermal correction to Gibbs Free Energy 0.129314 Eh
Sum of electronic and zero-point Energies -2009.101991 Eh
Sum of electronic and thermal Energies -2009.085994 Eh
Sum of electronic and thermal Enthalpies -2009.085050 Eh
Sum of electronic and thermal Free Energies -2009.148432 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9320 -2.3197 -0.2296 2.5104

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4732 -120.5767 -128.1936 -9.9128 1.0068 1.5607

Report data Creative Commons License
This HTML file Creative Commons License