GENERAL INFO

Title: 000183720
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113148
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 Cl 3 N 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: -1783.07721121 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7302 -0.1496 -2.7514 4.6376

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8165 -95.9330 -102.3775 1.5089 4.5424 3.2190

JOB |

Energies

Energy Value Units
SCF Done: -1783.07723807 Eh
Zero-point correction 0.169548 Eh
Thermal correction to Energy 0.182995 Eh
Thermal correction to Enthalpy 0.183939 Eh
Thermal correction to Gibbs Free Energy 0.128595 Eh
Sum of electronic and zero-point Energies -1782.907691 Eh
Sum of electronic and thermal Energies -1782.894243 Eh
Sum of electronic and thermal Enthalpies -1782.893299 Eh
Sum of electronic and thermal Free Energies -1782.948643 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4122 -0.4833 3.1031 4.6374

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9640 -96.8302 -99.7798 1.2213 3.8459 -4.5706

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