GENERAL INFO

Title: 000070435
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47072
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 10 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: -409.475983785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 0.0003 0.5647 0.5647

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.2855 -35.2858 -36.5088 -0.0001 -0.0006 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -409.475992820 Eh
Zero-point correction 0.117743 Eh
Thermal correction to Energy 0.125559 Eh
Thermal correction to Enthalpy 0.126504 Eh
Thermal correction to Gibbs Free Energy 0.086282 Eh
Sum of electronic and zero-point Energies -409.358249 Eh
Sum of electronic and thermal Energies -409.350433 Eh
Sum of electronic and thermal Enthalpies -409.349489 Eh
Sum of electronic and thermal Free Energies -409.389711 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0005 -0.5646 0.5646

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.2857 -35.2855 -36.4240 -0.0002 -0.0004 0.0002

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