GENERAL INFO

Title: 000142871
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76041
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 36 P 2 Si 3
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: -2104.55919513 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0029 -3.0754 -0.5317 3.1210

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1284 -163.6007 -167.2095 -0.0070 -0.0339 -0.5578

JOB |

Energies

Energy Value Units
SCF Done: -2104.55912074 Eh
Zero-point correction 0.459759 Eh
Thermal correction to Energy 0.493802 Eh
Thermal correction to Enthalpy 0.494746 Eh
Thermal correction to Gibbs Free Energy 0.396338 Eh
Sum of electronic and zero-point Energies -2104.099362 Eh
Sum of electronic and thermal Energies -2104.065319 Eh
Sum of electronic and thermal Enthalpies -2104.064375 Eh
Sum of electronic and thermal Free Energies -2104.162783 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 -3.0308 0.7528 3.1229

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1235 -163.3467 -167.2331 -0.0277 0.0064 0.1883

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