GENERAL INFO

Title: 000006396
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3684
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: -448.745621152 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0008 -0.0004 0.0007 0.0011

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.0564 -42.0553 -42.0569 -0.0008 -0.0011 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -448.745647019 Eh
Zero-point correction 0.146171 Eh
Thermal correction to Energy 0.155943 Eh
Thermal correction to Enthalpy 0.156888 Eh
Thermal correction to Gibbs Free Energy 0.112080 Eh
Sum of electronic and zero-point Energies -448.599476 Eh
Sum of electronic and thermal Energies -448.589704 Eh
Sum of electronic and thermal Enthalpies -448.588759 Eh
Sum of electronic and thermal Free Energies -448.633567 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 -0.0007 -0.0006 0.0011

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.0554 -42.0576 -42.0545 -0.0014 0.0006 -0.0009

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