GENERAL INFO

Title: 000142850
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76058
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -754.623658617 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6254 -1.0449 -0.0620 1.2193

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9017 -76.4975 -84.3692 -0.6395 0.2369 -0.0186

JOB |

Energies

Energy Value Units
SCF Done: -754.623663774 Eh
Zero-point correction 0.230660 Eh
Thermal correction to Energy 0.245611 Eh
Thermal correction to Enthalpy 0.246555 Eh
Thermal correction to Gibbs Free Energy 0.187530 Eh
Sum of electronic and zero-point Energies -754.393004 Eh
Sum of electronic and thermal Energies -754.378053 Eh
Sum of electronic and thermal Enthalpies -754.377109 Eh
Sum of electronic and thermal Free Energies -754.436134 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6528 -1.0278 0.0638 1.2192

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2303 -76.6440 -84.3684 0.0443 0.2617 -0.0023

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