GENERAL INFO

Title: 000069795
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49648
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 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: -448.722494967 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2965 0.0000 0.4717 0.5571

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.9989 -41.8281 -43.3008 -0.0001 0.9064 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -448.722486068 Eh
Zero-point correction 0.146137 Eh
Thermal correction to Energy 0.155041 Eh
Thermal correction to Enthalpy 0.155985 Eh
Thermal correction to Gibbs Free Energy 0.113131 Eh
Sum of electronic and zero-point Energies -448.576349 Eh
Sum of electronic and thermal Energies -448.567445 Eh
Sum of electronic and thermal Enthalpies -448.566501 Eh
Sum of electronic and thermal Free Energies -448.609355 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3151 0.0000 -0.4597 0.5573

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.0061 -41.8281 -43.1693 0.0000 -0.8860 0.0000

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