GENERAL INFO

Title: 000025802
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17354
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: -1535.11798349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1334 -1.4700 0.8942 1.7258

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9905 -65.8421 -58.8347 0.4161 4.0567 -2.6292

JOB |

Energies

Energy Value Units
SCF Done: -1535.11802727 Eh
Zero-point correction 0.080504 Eh
Thermal correction to Energy 0.088780 Eh
Thermal correction to Enthalpy 0.089724 Eh
Thermal correction to Gibbs Free Energy 0.045017 Eh
Sum of electronic and zero-point Energies -1535.037523 Eh
Sum of electronic and thermal Energies -1535.029248 Eh
Sum of electronic and thermal Enthalpies -1535.028303 Eh
Sum of electronic and thermal Free Energies -1535.073011 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4655 -1.3735 0.9354 1.7258

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0661 -66.6497 -58.3011 2.1186 2.3471 -3.9475

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