GENERAL INFO

Title: 000069836
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49615
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -561.672235423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2737 -0.0202 -0.7084 0.7597

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.7850 -52.0175 -61.3027 -0.0379 0.0996 -0.0636

JOB |

Energies

Energy Value Units
SCF Done: -561.672241416 Eh
Zero-point correction 0.141869 Eh
Thermal correction to Energy 0.149707 Eh
Thermal correction to Enthalpy 0.150651 Eh
Thermal correction to Gibbs Free Energy 0.109394 Eh
Sum of electronic and zero-point Energies -561.530373 Eh
Sum of electronic and thermal Energies -561.522535 Eh
Sum of electronic and thermal Enthalpies -561.521590 Eh
Sum of electronic and thermal Free Energies -561.562847 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3026 0.0226 0.6967 0.7599

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.5480 -52.0181 -61.2109 0.0322 -0.0083 -0.0959

Report data Creative Commons License
This HTML file Creative Commons License