GENERAL INFO

Title: 000069862
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49598
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 Si 1
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: -679.468231757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7534 0.0000 0.0372 0.7544

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2160 -71.3909 -78.2715 -0.0018 2.8453 0.0044

JOB |

Energies

Energy Value Units
SCF Done: -679.468238025 Eh
Zero-point correction 0.226867 Eh
Thermal correction to Energy 0.240632 Eh
Thermal correction to Enthalpy 0.241576 Eh
Thermal correction to Gibbs Free Energy 0.185864 Eh
Sum of electronic and zero-point Energies -679.241371 Eh
Sum of electronic and thermal Energies -679.227606 Eh
Sum of electronic and thermal Enthalpies -679.226662 Eh
Sum of electronic and thermal Free Energies -679.282374 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7531 0.0000 0.0474 0.7546

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6892 -71.3907 -78.3496 -0.0001 2.8233 0.0001

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