GENERAL INFO

Title: 000140349
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72789
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 8 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: -408.212910667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0659 -0.4683 0.0154 0.4731

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.1828 -35.9942 -33.1971 1.7713 -0.0943 0.2118

JOB |

Energies

Energy Value Units
SCF Done: -408.212912999 Eh
Zero-point correction 0.092785 Eh
Thermal correction to Energy 0.099000 Eh
Thermal correction to Enthalpy 0.099945 Eh
Thermal correction to Gibbs Free Energy 0.063437 Eh
Sum of electronic and zero-point Energies -408.120128 Eh
Sum of electronic and thermal Energies -408.113913 Eh
Sum of electronic and thermal Enthalpies -408.112968 Eh
Sum of electronic and thermal Free Energies -408.149476 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0899 0.4644 0.0050 0.4731

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.2784 -35.7599 -33.1886 1.5243 0.0406 -0.1304

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