GENERAL INFO

Title: 000264799
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167136
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10Cl3NO
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: -1858.22880312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5670 3.1771 0.2587 7.2998

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5490 -101.1113 -104.4256 -3.5487 1.0947 -1.1059

JOB |

Energies

Energy Value Units
SCF Done: -1858.22882759 Eh
Zero-point correction 0.172640 Eh
Thermal correction to Energy 0.187208 Eh
Thermal correction to Enthalpy 0.188152 Eh
Thermal correction to Gibbs Free Energy 0.128764 Eh
Sum of electronic and zero-point Energies -1858.056188 Eh
Sum of electronic and thermal Energies -1858.041620 Eh
Sum of electronic and thermal Enthalpies -1858.040676 Eh
Sum of electronic and thermal Free Energies -1858.100064 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8032 2.6149 -0.4029 7.2996

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9796 -99.7861 -104.6482 0.7676 1.2869 0.2280

Report data Creative Commons License
This HTML file Creative Commons License