GENERAL INFO

Title: 000043492
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29222
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 5 Cl 3
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: -1535.11015424 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0039 3.1890 0.4556 3.2214

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7782 -61.8102 -60.2206 -2.7297 3.1948 2.8870

JOB |

Energies

Energy Value Units
SCF Done: -1535.11016118 Eh
Zero-point correction 0.079880 Eh
Thermal correction to Energy 0.088236 Eh
Thermal correction to Enthalpy 0.089180 Eh
Thermal correction to Gibbs Free Energy 0.044589 Eh
Sum of electronic and zero-point Energies -1535.030281 Eh
Sum of electronic and thermal Energies -1535.021925 Eh
Sum of electronic and thermal Enthalpies -1535.020981 Eh
Sum of electronic and thermal Free Energies -1535.065572 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3915 -2.9076 1.3300 3.2212

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9652 -60.9127 -58.2436 -2.7774 -2.1575 -2.2561

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