GENERAL INFO

Title: 000146281
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78760
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 5 Cl 3 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: -1610.22056933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6566 -0.8878 -2.2359 2.9210

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6135 -64.6193 -69.8474 0.5580 4.7905 -1.4261

JOB |

Energies

Energy Value Units
SCF Done: -1610.22055454 Eh
Zero-point correction 0.082481 Eh
Thermal correction to Energy 0.091679 Eh
Thermal correction to Enthalpy 0.092623 Eh
Thermal correction to Gibbs Free Energy 0.047322 Eh
Sum of electronic and zero-point Energies -1610.138074 Eh
Sum of electronic and thermal Energies -1610.128875 Eh
Sum of electronic and thermal Enthalpies -1610.127931 Eh
Sum of electronic and thermal Free Energies -1610.173232 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7385 -1.1110 2.0677 2.9209

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9415 -65.2933 -69.2077 -1.9412 5.4398 2.3519

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