GENERAL INFO

Title: 000077537
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47969
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 12 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: -486.751857334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3059 0.0884 0.2644 0.4139

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.2978 -46.1190 -47.5111 0.8903 0.3238 0.8946

JOB |

Energies

Energy Value Units
SCF Done: -486.751853142 Eh
Zero-point correction 0.150894 Eh
Thermal correction to Energy 0.160557 Eh
Thermal correction to Enthalpy 0.161501 Eh
Thermal correction to Gibbs Free Energy 0.116262 Eh
Sum of electronic and zero-point Energies -486.600959 Eh
Sum of electronic and thermal Energies -486.591296 Eh
Sum of electronic and thermal Enthalpies -486.590352 Eh
Sum of electronic and thermal Free Energies -486.635591 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2940 -0.1092 -0.2702 0.4140

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.4729 -45.9817 -47.5824 -0.8358 -0.1322 0.8346

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