GENERAL INFO

Title: 000298227
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187652
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H11Cl3O3
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: -1878.29720029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0712 0.4763 2.1816 2.2342

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6442 -94.7967 -98.5368 2.3254 1.5575 2.5554

JOB |

Energies

Energy Value Units
SCF Done: -1878.29722361 Eh
Zero-point correction 0.176965 Eh
Thermal correction to Energy 0.191732 Eh
Thermal correction to Enthalpy 0.192676 Eh
Thermal correction to Gibbs Free Energy 0.133718 Eh
Sum of electronic and zero-point Energies -1878.120258 Eh
Sum of electronic and thermal Energies -1878.105492 Eh
Sum of electronic and thermal Enthalpies -1878.104548 Eh
Sum of electronic and thermal Free Energies -1878.163505 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0940 -0.4064 -2.1948 2.2341

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7610 -95.3441 -98.1562 -2.3463 -1.1493 2.0815

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