GENERAL INFO

Title: 000214815
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127749
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11Cl3O2
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: -1917.32516526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0315 -0.8719 -1.6250 1.8444

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5145 -113.9857 -109.3283 -1.3606 -5.4153 -6.0296

JOB |

Energies

Energy Value Units
SCF Done: -1917.32525247 Eh
Zero-point correction 0.189098 Eh
Thermal correction to Energy 0.205182 Eh
Thermal correction to Enthalpy 0.206127 Eh
Thermal correction to Gibbs Free Energy 0.143009 Eh
Sum of electronic and zero-point Energies -1917.136155 Eh
Sum of electronic and thermal Energies -1917.120070 Eh
Sum of electronic and thermal Enthalpies -1917.119126 Eh
Sum of electronic and thermal Free Energies -1917.182243 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4312 1.6503 0.7023 1.8447

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4338 -112.5264 -105.6939 9.2783 2.2060 1.8042

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