GENERAL INFO

Title: 000286430
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178417
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H4Cl3NO3
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: -2157.06989302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4698 -1.0728 0.0013 1.1711

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1901 -149.5223 -137.8264 -6.0135 -0.0104 0.0018

JOB |

Energies

Energy Value Units
SCF Done: -2157.06988460 Eh
Zero-point correction 0.137611 Eh
Thermal correction to Energy 0.153443 Eh
Thermal correction to Enthalpy 0.154388 Eh
Thermal correction to Gibbs Free Energy 0.093369 Eh
Sum of electronic and zero-point Energies -2156.932273 Eh
Sum of electronic and thermal Energies -2156.916441 Eh
Sum of electronic and thermal Enthalpies -2156.915497 Eh
Sum of electronic and thermal Free Energies -2156.976515 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3847 -1.1070 -0.0013 1.1719

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4580 -150.1325 -137.8265 4.2671 -0.0104 -0.0009

Report data Creative Commons License
This HTML file Creative Commons License