GENERAL INFO

Title: 000140858
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73805
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 22 Si 2
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: -972.346761210 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0023 -0.6361 0.0032 0.6361

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0605 -93.2569 -92.3848 -0.0448 -0.5296 0.0101

JOB |

Energies

Energy Value Units
SCF Done: -972.346725008 Eh
Zero-point correction 0.284771 Eh
Thermal correction to Energy 0.305532 Eh
Thermal correction to Enthalpy 0.306477 Eh
Thermal correction to Gibbs Free Energy 0.234447 Eh
Sum of electronic and zero-point Energies -972.061954 Eh
Sum of electronic and thermal Energies -972.041193 Eh
Sum of electronic and thermal Enthalpies -972.040248 Eh
Sum of electronic and thermal Free Energies -972.112278 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 -0.6363 -0.0032 0.6364

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1330 -93.4253 -92.3129 -0.0019 -0.8950 -0.0029

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