GENERAL INFO

Title: 000070646
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46902
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 Cl 2 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: -1611.90819783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1176 1.4253 -0.0276 5.3125

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5364 -101.6850 -105.2381 -11.5999 -0.1869 0.1034

JOB |

Energies

Energy Value Units
SCF Done: -1611.90818962 Eh
Zero-point correction 0.156675 Eh
Thermal correction to Energy 0.170116 Eh
Thermal correction to Enthalpy 0.171060 Eh
Thermal correction to Gibbs Free Energy 0.114161 Eh
Sum of electronic and zero-point Energies -1611.751515 Eh
Sum of electronic and thermal Energies -1611.738074 Eh
Sum of electronic and thermal Enthalpies -1611.737130 Eh
Sum of electronic and thermal Free Energies -1611.794029 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2020 1.0774 -0.0251 5.3124

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1025 -102.3626 -105.2397 -14.3399 -0.0070 0.0848

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