GENERAL INFO

Title: 000069900
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49547
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 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: -867.602008508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5357 -0.0083 0.9133 1.7867

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1873 -90.6048 -92.7666 4.0360 1.8497 0.8233

JOB |

Energies

Energy Value Units
SCF Done: -867.602011001 Eh
Zero-point correction 0.229222 Eh
Thermal correction to Energy 0.244383 Eh
Thermal correction to Enthalpy 0.245328 Eh
Thermal correction to Gibbs Free Energy 0.184659 Eh
Sum of electronic and zero-point Energies -867.372789 Eh
Sum of electronic and thermal Energies -867.357628 Eh
Sum of electronic and thermal Enthalpies -867.356684 Eh
Sum of electronic and thermal Free Energies -867.417352 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6339 -0.0184 -0.7236 1.7871

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8320 -90.6377 -93.1233 -3.8275 1.1423 -0.2268

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