GENERAL INFO

Title: 000144216
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77383
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 18 P 4 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: -2471.85996399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 -0.0048 -3.4373 3.4373

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9622 -127.0158 -152.1775 -0.0038 0.0147 0.0123

JOB |

Energies

Energy Value Units
SCF Done: -2471.85996534 Eh
Zero-point correction 0.231667 Eh
Thermal correction to Energy 0.254468 Eh
Thermal correction to Enthalpy 0.255412 Eh
Thermal correction to Gibbs Free Energy 0.181310 Eh
Sum of electronic and zero-point Energies -2471.628298 Eh
Sum of electronic and thermal Energies -2471.605498 Eh
Sum of electronic and thermal Enthalpies -2471.604553 Eh
Sum of electronic and thermal Free Energies -2471.678655 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0015 0.0061 -3.4373 3.4373

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9622 -127.0158 -151.1774 -0.0038 -0.0009 -0.0045

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