GENERAL INFO

Title: 000245252
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148599
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10Cl3NO3
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: -2046.57507134 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8116 -0.8155 -0.8303 4.9504

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0505 -126.0189 -123.2212 -1.9091 0.6021 -2.1236

JOB |

Energies

Energy Value Units
SCF Done: -2046.57502681 Eh
Zero-point correction 0.188574 Eh
Thermal correction to Energy 0.204924 Eh
Thermal correction to Enthalpy 0.205869 Eh
Thermal correction to Gibbs Free Energy 0.142723 Eh
Sum of electronic and zero-point Energies -2046.386452 Eh
Sum of electronic and thermal Energies -2046.370102 Eh
Sum of electronic and thermal Enthalpies -2046.369158 Eh
Sum of electronic and thermal Free Energies -2046.432304 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8750 0.3015 -0.8002 4.9494

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4076 -127.1683 -122.5857 -0.9421 -1.0915 0.7148

Report data Creative Commons License
This HTML file Creative Commons License