GENERAL INFO

Title: 000085247
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54396
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 9 I 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: -420.354898127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5550 -0.0007 -0.0022 3.5550

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.6161 -54.5905 -54.5943 0.0018 -0.0058 0.0026

JOB |

Energies

Energy Value Units
SCF Done: -420.354905108 Eh
Zero-point correction 0.111129 Eh
Thermal correction to Energy 0.120359 Eh
Thermal correction to Enthalpy 0.121303 Eh
Thermal correction to Gibbs Free Energy 0.075659 Eh
Sum of electronic and zero-point Energies -420.243776 Eh
Sum of electronic and thermal Energies -420.234546 Eh
Sum of electronic and thermal Enthalpies -420.233602 Eh
Sum of electronic and thermal Free Energies -420.279246 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5550 0.0012 -0.0019 3.5550

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.7757 -54.5892 -54.5955 -0.0018 -0.0024 0.0006

Report data Creative Commons License
This HTML file Creative Commons License