GENERAL INFO

Title: 000262838
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168130
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H16Cl2Si
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: -1485.26007678 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9150 -4.3262 -1.3725 4.6300

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2011 -91.2519 -83.8286 -2.3210 -3.3009 -0.3148

JOB |

Energies

Energy Value Units
SCF Done: -1485.26004869 Eh
Zero-point correction 0.213178 Eh
Thermal correction to Energy 0.228708 Eh
Thermal correction to Enthalpy 0.229652 Eh
Thermal correction to Gibbs Free Energy 0.167756 Eh
Sum of electronic and zero-point Energies -1485.046871 Eh
Sum of electronic and thermal Energies -1485.031341 Eh
Sum of electronic and thermal Enthalpies -1485.030397 Eh
Sum of electronic and thermal Free Energies -1485.092293 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0445 -4.2478 -1.5167 4.6298

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7324 -89.0710 -83.2508 -2.0174 -3.3273 0.0623

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