GENERAL INFO

Title: 000017074
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11983
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: -1535.11618414 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0387 1.3827 3.5729 3.8313

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5116 -64.0364 -60.7116 -1.6738 1.2169 -1.5617

JOB |

Energies

Energy Value Units
SCF Done: -1535.11620032 Eh
Zero-point correction 0.080317 Eh
Thermal correction to Energy 0.088664 Eh
Thermal correction to Enthalpy 0.089609 Eh
Thermal correction to Gibbs Free Energy 0.044432 Eh
Sum of electronic and zero-point Energies -1535.035883 Eh
Sum of electronic and thermal Energies -1535.027536 Eh
Sum of electronic and thermal Enthalpies -1535.026592 Eh
Sum of electronic and thermal Free Energies -1535.071768 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0572 0.9720 3.7053 3.8311

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7051 -63.4839 -58.9855 -1.6285 0.4378 -1.6780

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