GENERAL INFO

Title: 000280155
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174888
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H18Si
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: -870.935952373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5353 0.1430 -0.0745 0.5591

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5192 -98.6505 -102.5271 -1.5806 -4.2000 -1.3941

JOB |

Energies

Energy Value Units
SCF Done: -870.935853258 Eh
Zero-point correction 0.279068 Eh
Thermal correction to Energy 0.295669 Eh
Thermal correction to Enthalpy 0.296613 Eh
Thermal correction to Gibbs Free Energy 0.232608 Eh
Sum of electronic and zero-point Energies -870.656786 Eh
Sum of electronic and thermal Energies -870.640185 Eh
Sum of electronic and thermal Enthalpies -870.639240 Eh
Sum of electronic and thermal Free Energies -870.703245 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5320 -0.1512 0.0741 0.5580

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9118 -98.1872 -103.5481 0.4778 3.7551 -0.3704

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