GENERAL INFO

Title: 000077878
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53528
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 7 Cl 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: -981.833519726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1004 -0.1000 -1.6995 3.5371

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8851 -56.2479 -66.0133 -0.4060 -7.8233 -0.2634

JOB |

Energies

Energy Value Units
SCF Done: -981.833508081 Eh
Zero-point correction 0.107088 Eh
Thermal correction to Energy 0.115184 Eh
Thermal correction to Enthalpy 0.116128 Eh
Thermal correction to Gibbs Free Energy 0.072280 Eh
Sum of electronic and zero-point Energies -981.726420 Eh
Sum of electronic and thermal Energies -981.718324 Eh
Sum of electronic and thermal Enthalpies -981.717380 Eh
Sum of electronic and thermal Free Energies -981.761228 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1716 0.1283 1.5610 3.5373

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7142 -56.2599 -65.3485 0.4681 6.5349 -0.4024

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