GENERAL INFO

Title: 000261109
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169400
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H10I2Si
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: -470.399527987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0450 2.9545 0.0074 2.9548

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3410 -83.7271 -77.6864 -0.0521 0.2501 -0.0166

JOB |

Energies

Energy Value Units
SCF Done: -470.399530719 Eh
Zero-point correction 0.128275 Eh
Thermal correction to Energy 0.140050 Eh
Thermal correction to Enthalpy 0.140995 Eh
Thermal correction to Gibbs Free Energy 0.086378 Eh
Sum of electronic and zero-point Energies -470.271256 Eh
Sum of electronic and thermal Energies -470.259480 Eh
Sum of electronic and thermal Enthalpies -470.258536 Eh
Sum of electronic and thermal Free Energies -470.313153 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0009 2.9548 -0.0003 2.9548

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3279 -78.1389 -77.7001 0.0025 0.4544 -0.0021

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