GENERAL INFO

Title: 000127831
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66398
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: -1535.11344566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6877 2.3371 2.1698 3.2623

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1689 -60.4904 -61.6076 -3.3106 3.5930 0.9893

JOB |

Energies

Energy Value Units
SCF Done: -1535.11344290 Eh
Zero-point correction 0.079481 Eh
Thermal correction to Energy 0.088108 Eh
Thermal correction to Enthalpy 0.089052 Eh
Thermal correction to Gibbs Free Energy 0.043892 Eh
Sum of electronic and zero-point Energies -1535.033962 Eh
Sum of electronic and thermal Energies -1535.025335 Eh
Sum of electronic and thermal Enthalpies -1535.024391 Eh
Sum of electronic and thermal Free Energies -1535.069551 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4509 -2.4246 2.1358 3.2624

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2099 -58.7254 -60.7900 -2.4457 -3.3069 -1.1131

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