GENERAL INFO

Title: 000144720
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79844
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 9 P 1 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: -788.071404612 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8114 -0.0038 -0.0064 1.8115

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6137 -52.3715 -52.3666 -0.0065 -0.0030 -0.0020

JOB |

Energies

Energy Value Units
SCF Done: -788.071407807 Eh
Zero-point correction 0.115938 Eh
Thermal correction to Energy 0.125890 Eh
Thermal correction to Enthalpy 0.126834 Eh
Thermal correction to Gibbs Free Energy 0.080711 Eh
Sum of electronic and zero-point Energies -787.955470 Eh
Sum of electronic and thermal Energies -787.945518 Eh
Sum of electronic and thermal Enthalpies -787.944574 Eh
Sum of electronic and thermal Free Energies -787.990696 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8114 0.0077 -0.0069 1.8114

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0766 -52.3660 -52.3721 0.0036 -0.0080 0.0009

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