GENERAL INFO

Title: 000074714
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41918
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 3 Cl 3 N 2 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: -1908.73201464 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8268 2.0384 0.0033 2.1997

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9300 -108.3650 -104.8546 -6.5991 -0.0124 -0.0034

JOB |

Energies

Energy Value Units
SCF Done: -1908.73198877 Eh
Zero-point correction 0.100786 Eh
Thermal correction to Energy 0.113430 Eh
Thermal correction to Enthalpy 0.114374 Eh
Thermal correction to Gibbs Free Energy 0.059331 Eh
Sum of electronic and zero-point Energies -1908.631203 Eh
Sum of electronic and thermal Energies -1908.618559 Eh
Sum of electronic and thermal Enthalpies -1908.617615 Eh
Sum of electronic and thermal Free Energies -1908.672658 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7184 -2.0792 0.0033 2.1998

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5363 -109.0756 -104.8539 -7.9287 0.0127 0.0034

Report data Creative Commons License
This HTML file Creative Commons License