GENERAL INFO

Title: 000262853
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168112
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H18Si
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: -604.535917989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1326 0.0049 0.0001 0.1327

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6262 -65.9278 -66.7059 -0.0162 -0.0243 0.6553

JOB |

Energies

Energy Value Units
SCF Done: -604.535903533 Eh
Zero-point correction 0.240028 Eh
Thermal correction to Energy 0.252510 Eh
Thermal correction to Enthalpy 0.253454 Eh
Thermal correction to Gibbs Free Energy 0.201072 Eh
Sum of electronic and zero-point Energies -604.295875 Eh
Sum of electronic and thermal Energies -604.283394 Eh
Sum of electronic and thermal Enthalpies -604.282450 Eh
Sum of electronic and thermal Free Energies -604.334832 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1325 -0.0002 0.0011 0.1325

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6436 -65.9862 -66.6469 0.0035 -0.0012 -0.6875

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