GENERAL INFO

Title: 000141312
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73455
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 28 Si 2
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: -1052.06843212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4634 0.2088 -0.0072 0.5083

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3007 -106.1452 -108.8712 0.1069 -0.0282 0.0307

JOB |

Energies

Energy Value Units
SCF Done: -1052.06834452 Eh
Zero-point correction 0.364406 Eh
Thermal correction to Energy 0.387497 Eh
Thermal correction to Enthalpy 0.388441 Eh
Thermal correction to Gibbs Free Energy 0.314764 Eh
Sum of electronic and zero-point Energies -1051.703938 Eh
Sum of electronic and thermal Energies -1051.680847 Eh
Sum of electronic and thermal Enthalpies -1051.679903 Eh
Sum of electronic and thermal Free Energies -1051.753581 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4781 -0.1721 -0.0182 0.5084

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1602 -106.1224 -108.8704 0.1143 0.0875 0.0215

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