GENERAL INFO

Title: 000038910
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24636
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: -1535.11424822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9092 1.9369 -0.4419 2.1849

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4706 -64.8305 -58.2071 -4.8463 -1.9888 0.4120

JOB |

Energies

Energy Value Units
SCF Done: -1535.11424808 Eh
Zero-point correction 0.080053 Eh
Thermal correction to Energy 0.088466 Eh
Thermal correction to Enthalpy 0.089410 Eh
Thermal correction to Gibbs Free Energy 0.044253 Eh
Sum of electronic and zero-point Energies -1535.034195 Eh
Sum of electronic and thermal Energies -1535.025782 Eh
Sum of electronic and thermal Enthalpies -1535.024838 Eh
Sum of electronic and thermal Free Energies -1535.069995 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8153 -1.9845 0.4125 2.1847

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7285 -63.8136 -58.1397 4.7269 1.7549 0.3934

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