GENERAL INFO

Title: 000075705
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47917
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 20 O 2 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: -1060.51060189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0050 -0.1553 -0.0038 0.1554

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4104 -113.4902 -114.7247 0.0562 -0.4285 0.0196

JOB |

Energies

Energy Value Units
SCF Done: -1060.51058013 Eh
Zero-point correction 0.318133 Eh
Thermal correction to Energy 0.338773 Eh
Thermal correction to Enthalpy 0.339718 Eh
Thermal correction to Gibbs Free Energy 0.264637 Eh
Sum of electronic and zero-point Energies -1060.192447 Eh
Sum of electronic and thermal Energies -1060.171807 Eh
Sum of electronic and thermal Enthalpies -1060.170863 Eh
Sum of electronic and thermal Free Energies -1060.245943 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0029 0.1562 -0.0023 0.1563

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4826 -113.5523 -114.6542 0.0063 0.7455 -0.0111

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