GENERAL INFO

Title: 000272683
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171079
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H27PSi3
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: -1567.87735186 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0241 0.0163 1.5964 1.5967

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8505 -112.8582 -121.0761 -0.0151 -0.1753 -0.0818

JOB |

Energies

Energy Value Units
SCF Done: -1567.87718508 Eh
Zero-point correction 0.334689 Eh
Thermal correction to Energy 0.359632 Eh
Thermal correction to Enthalpy 0.360577 Eh
Thermal correction to Gibbs Free Energy 0.281801 Eh
Sum of electronic and zero-point Energies -1567.542496 Eh
Sum of electronic and thermal Energies -1567.517553 Eh
Sum of electronic and thermal Enthalpies -1567.516609 Eh
Sum of electronic and thermal Free Energies -1567.595384 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0034 0.0005 1.5990 1.5990

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8400 -112.8661 -120.9846 0.0079 -0.0038 -0.0086

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