GENERAL INFO

Title: 000080304
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50874
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 20 O 5 Si 5
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: -2024.96507596 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3881 0.6031 -0.7290 1.0227

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3046 -124.4026 -127.2530 1.2830 -0.4316 0.7794

JOB |

Energies

Energy Value Units
SCF Done: -2024.96507038 Eh
Zero-point correction 0.251997 Eh
Thermal correction to Energy 0.276601 Eh
Thermal correction to Enthalpy 0.277545 Eh
Thermal correction to Gibbs Free Energy 0.192969 Eh
Sum of electronic and zero-point Energies -2024.713074 Eh
Sum of electronic and thermal Energies -2024.688470 Eh
Sum of electronic and thermal Enthalpies -2024.687526 Eh
Sum of electronic and thermal Free Energies -2024.772101 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2140 0.7141 0.7014 1.0236

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9164 -124.7735 -127.2354 -0.1010 -0.0501 -0.9708

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