GENERAL INFO

Title: 000298148
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188642
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: -870.944433489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2356 -0.1500 -0.0134 0.2796

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3438 -97.4265 -106.4703 -0.4144 1.6210 5.4432

JOB |

Energies

Energy Value Units
SCF Done: -870.944465440 Eh
Zero-point correction 0.278989 Eh
Thermal correction to Energy 0.296124 Eh
Thermal correction to Enthalpy 0.297068 Eh
Thermal correction to Gibbs Free Energy 0.233380 Eh
Sum of electronic and zero-point Energies -870.665477 Eh
Sum of electronic and thermal Energies -870.648342 Eh
Sum of electronic and thermal Enthalpies -870.647398 Eh
Sum of electronic and thermal Free Energies -870.711086 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2441 -0.1343 0.0342 0.2807

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4662 -95.2237 -108.7608 -0.0825 1.5388 2.0410

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