GENERAL INFO

Title: 000277523
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173430
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H7Cl3
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: -1574.34290360 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5148 2.9308 -0.0640 2.9763

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8392 -68.3861 -66.9678 0.2729 1.9363 -0.2729

JOB |

Energies

Energy Value Units
SCF Done: -1574.34286933 Eh
Zero-point correction 0.106344 Eh
Thermal correction to Energy 0.116168 Eh
Thermal correction to Enthalpy 0.117112 Eh
Thermal correction to Gibbs Free Energy 0.070706 Eh
Sum of electronic and zero-point Energies -1574.236525 Eh
Sum of electronic and thermal Energies -1574.226701 Eh
Sum of electronic and thermal Enthalpies -1574.225757 Eh
Sum of electronic and thermal Free Energies -1574.272163 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0232 2.9507 0.3897 2.9764

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9320 -66.5736 -66.7870 -0.7901 1.6201 0.1562

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