GENERAL INFO

Title: 000280169
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174867
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14O2Si
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: -828.582206986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3259 1.3547 -0.0040 2.6917

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3176 -83.5377 -87.9637 8.0850 -0.0211 -0.0115

JOB |

Energies

Energy Value Units
SCF Done: -828.582214082 Eh
Zero-point correction 0.212998 Eh
Thermal correction to Energy 0.228406 Eh
Thermal correction to Enthalpy 0.229350 Eh
Thermal correction to Gibbs Free Energy 0.169718 Eh
Sum of electronic and zero-point Energies -828.369216 Eh
Sum of electronic and thermal Energies -828.353808 Eh
Sum of electronic and thermal Enthalpies -828.352864 Eh
Sum of electronic and thermal Free Energies -828.412496 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3150 1.3734 0.0001 2.6917

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6523 -83.7185 -87.9637 8.5354 0.0011 -0.0003

Report data Creative Commons License
This HTML file Creative Commons License