GENERAL INFO

Title: 000140355
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72784
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: -409.433828502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8593 0.0001 0.2475 0.8942

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.9521 -36.4585 -36.0498 0.0002 0.0300 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -409.433828559 Eh
Zero-point correction 0.115392 Eh
Thermal correction to Energy 0.122293 Eh
Thermal correction to Enthalpy 0.123237 Eh
Thermal correction to Gibbs Free Energy 0.085689 Eh
Sum of electronic and zero-point Energies -409.318437 Eh
Sum of electronic and thermal Energies -409.311535 Eh
Sum of electronic and thermal Enthalpies -409.310591 Eh
Sum of electronic and thermal Free Energies -409.348140 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8640 0.0000 -0.2303 0.8942

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.3668 -36.4584 -36.0387 0.0000 -0.1060 0.0000

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