GENERAL INFO

Title: 000138624
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71947
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 12 O 1 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: -523.913973090 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2886 -0.9146 -0.9994 1.8697

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.6200 -46.5048 -46.5524 0.2190 3.4954 -2.6542

JOB |

Energies

Energy Value Units
SCF Done: -523.913950940 Eh
Zero-point correction 0.151299 Eh
Thermal correction to Energy 0.161953 Eh
Thermal correction to Enthalpy 0.162897 Eh
Thermal correction to Gibbs Free Energy 0.115421 Eh
Sum of electronic and zero-point Energies -523.762652 Eh
Sum of electronic and thermal Energies -523.751998 Eh
Sum of electronic and thermal Enthalpies -523.751053 Eh
Sum of electronic and thermal Free Energies -523.798530 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2663 0.9401 -1.0043 1.8698

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.2442 -46.7879 -46.6382 0.2568 -3.5621 2.6489

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