GENERAL INFO

Title: 000137093
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71271
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 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: -827.306474654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0095 0.3874 -1.4287 1.4803

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7070 -80.8645 -80.4910 0.0093 0.0484 -3.0183

JOB |

Energies

Energy Value Units
SCF Done: -827.306520582 Eh
Zero-point correction 0.191742 Eh
Thermal correction to Energy 0.205816 Eh
Thermal correction to Enthalpy 0.206760 Eh
Thermal correction to Gibbs Free Energy 0.148919 Eh
Sum of electronic and zero-point Energies -827.114778 Eh
Sum of electronic and thermal Energies -827.100705 Eh
Sum of electronic and thermal Enthalpies -827.099760 Eh
Sum of electronic and thermal Free Energies -827.157601 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0015 0.7780 -1.2581 1.4793

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7053 -79.3958 -82.0019 -0.0098 0.0046 -2.5125

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