GENERAL INFO

Title: 000102857
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84010
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 4 Cl 3 N 1 Si 1
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: -1840.58524954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4988 3.3651 1.2573 3.6268

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9291 -76.2322 -76.2831 5.7838 1.3297 0.5225

JOB |

Energies

Energy Value Units
SCF Done: -1840.58525459 Eh
Zero-point correction 0.068379 Eh
Thermal correction to Energy 0.079027 Eh
Thermal correction to Enthalpy 0.079971 Eh
Thermal correction to Gibbs Free Energy 0.030134 Eh
Sum of electronic and zero-point Energies -1840.516876 Eh
Sum of electronic and thermal Energies -1840.506228 Eh
Sum of electronic and thermal Enthalpies -1840.505284 Eh
Sum of electronic and thermal Free Energies -1840.555120 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6107 -3.1630 -1.6663 3.6268

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8928 -75.6612 -75.6058 -7.2632 -2.2466 1.3351

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