GENERAL INFO

Title: 000144620
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77064
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6 O 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: -520.214808324 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7300 -0.8752 -0.0017 1.1397

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.7253 -42.1128 -47.0213 -1.0970 -0.0107 0.0112

JOB |

Energies

Energy Value Units
SCF Done: -520.214806326 Eh
Zero-point correction 0.082145 Eh
Thermal correction to Energy 0.087703 Eh
Thermal correction to Enthalpy 0.088647 Eh
Thermal correction to Gibbs Free Energy 0.052792 Eh
Sum of electronic and zero-point Energies -520.132662 Eh
Sum of electronic and thermal Energies -520.127104 Eh
Sum of electronic and thermal Enthalpies -520.126159 Eh
Sum of electronic and thermal Free Energies -520.162015 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7138 0.8885 0.0005 1.1397

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.0119 -42.1189 -47.0213 -0.6011 0.0095 0.0000

Report data Creative Commons License
This HTML file Creative Commons License