GENERAL INFO

Title: 000070597
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46999
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 36 Si 4
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: -1673.64401921 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0016 -0.0157 -0.0064 0.0170

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.1318 -144.1117 -144.1135 0.0008 0.0148 -0.0048

JOB |

Energies

Energy Value Units
SCF Done: -1673.64389239 Eh
Zero-point correction 0.452998 Eh
Thermal correction to Energy 0.483948 Eh
Thermal correction to Enthalpy 0.484892 Eh
Thermal correction to Gibbs Free Energy 0.397585 Eh
Sum of electronic and zero-point Energies -1673.190894 Eh
Sum of electronic and thermal Energies -1673.159944 Eh
Sum of electronic and thermal Enthalpies -1673.159000 Eh
Sum of electronic and thermal Free Energies -1673.246308 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0113 -0.0115 0.0108 0.0194

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.1113 -144.1415 -144.1113 0.0080 0.0069 -0.0053

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