GENERAL INFO

Title: 000142527
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76315
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 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: -869.982625369 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3804 -1.0910 0.8912 1.9723

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5064 -91.4683 -100.1178 0.2458 -6.5312 0.3879

JOB |

Energies

Energy Value Units
SCF Done: -869.982629835 Eh
Zero-point correction 0.271414 Eh
Thermal correction to Energy 0.288515 Eh
Thermal correction to Enthalpy 0.289459 Eh
Thermal correction to Gibbs Free Energy 0.225394 Eh
Sum of electronic and zero-point Energies -869.711216 Eh
Sum of electronic and thermal Energies -869.694115 Eh
Sum of electronic and thermal Enthalpies -869.693171 Eh
Sum of electronic and thermal Free Energies -869.757236 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3548 -1.2057 -0.7752 1.9723

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8066 -91.6668 -100.4684 -0.1757 -6.0450 -0.6122

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