GENERAL INFO

Title: 000076692
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48585
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: -523.868703544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3264 1.5879 -0.1314 1.6264

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.3823 -46.6445 -47.3725 4.1590 -0.3370 -0.0557

JOB |

Energies

Energy Value Units
SCF Done: -523.868687920 Eh
Zero-point correction 0.150537 Eh
Thermal correction to Energy 0.161160 Eh
Thermal correction to Enthalpy 0.162104 Eh
Thermal correction to Gibbs Free Energy 0.115342 Eh
Sum of electronic and zero-point Energies -523.718151 Eh
Sum of electronic and thermal Energies -523.707528 Eh
Sum of electronic and thermal Enthalpies -523.706584 Eh
Sum of electronic and thermal Free Energies -523.753346 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2331 -0.1608 1.6014 1.6263

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.8457 -47.3649 -46.1476 0.4460 -4.4969 -0.1214

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