GENERAL INFO

Title: 000170302
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102493
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -946.061868255 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7885 -2.0857 -0.6487 2.3222

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6025 -116.6412 -103.1768 -9.8597 2.9317 -1.2745

JOB |

Energies

Energy Value Units
SCF Done: -946.061833451 Eh
Zero-point correction 0.284869 Eh
Thermal correction to Energy 0.302900 Eh
Thermal correction to Enthalpy 0.303844 Eh
Thermal correction to Gibbs Free Energy 0.236423 Eh
Sum of electronic and zero-point Energies -945.776965 Eh
Sum of electronic and thermal Energies -945.758933 Eh
Sum of electronic and thermal Enthalpies -945.757989 Eh
Sum of electronic and thermal Free Energies -945.825410 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6951 -2.1282 -0.6145 2.3216

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3112 -116.9865 -103.2954 -8.9359 3.1257 -0.5364

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