GENERAL INFO

Title: 000290916
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182303
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H13ClSi
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: -1099.57937229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3490 -0.0001 0.5196 2.4058

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6423 -74.7739 -83.8597 0.0000 -1.5355 0.0041

JOB |

Energies

Energy Value Units
SCF Done: -1099.57936575 Eh
Zero-point correction 0.188827 Eh
Thermal correction to Energy 0.201832 Eh
Thermal correction to Enthalpy 0.202776 Eh
Thermal correction to Gibbs Free Energy 0.148363 Eh
Sum of electronic and zero-point Energies -1099.390539 Eh
Sum of electronic and thermal Energies -1099.377534 Eh
Sum of electronic and thermal Enthalpies -1099.376590 Eh
Sum of electronic and thermal Free Energies -1099.431003 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3789 -0.0001 0.3624 2.4063

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7775 -74.7738 -83.5911 -0.0005 0.7628 0.0005

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