GENERAL INFO

Title: 000088326
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56569
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 O 1 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: -678.508052550 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0953 -0.4864 0.8232 1.4539

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8824 -70.1410 -69.8713 1.4318 -1.9550 -0.0867

JOB |

Energies

Energy Value Units
SCF Done: -678.508036858 Eh
Zero-point correction 0.219761 Eh
Thermal correction to Energy 0.233586 Eh
Thermal correction to Enthalpy 0.234530 Eh
Thermal correction to Gibbs Free Energy 0.178598 Eh
Sum of electronic and zero-point Energies -678.288276 Eh
Sum of electronic and thermal Energies -678.274451 Eh
Sum of electronic and thermal Enthalpies -678.273507 Eh
Sum of electronic and thermal Free Energies -678.329439 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1679 -0.8653 -0.0279 1.4537

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1650 -70.3098 -70.1616 -1.6000 0.2724 0.0003

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