GENERAL INFO

Title: 000020361
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14912
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 7 Cl 3 O 2
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: -1724.64160109 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7080 -0.6976 -0.1214 3.7750

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5110 -83.5959 -78.4213 1.8975 -2.2681 0.0460

JOB |

Energies

Energy Value Units
SCF Done: -1724.64159132 Eh
Zero-point correction 0.116261 Eh
Thermal correction to Energy 0.127240 Eh
Thermal correction to Enthalpy 0.128184 Eh
Thermal correction to Gibbs Free Energy 0.078299 Eh
Sum of electronic and zero-point Energies -1724.525331 Eh
Sum of electronic and thermal Energies -1724.514351 Eh
Sum of electronic and thermal Enthalpies -1724.513407 Eh
Sum of electronic and thermal Free Energies -1724.563292 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7364 -0.5310 -0.1036 3.7753

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1231 -83.6386 -78.3692 2.0647 -1.7736 0.1884

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