GENERAL INFO

Title: 000144596
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77086
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 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: -788.033920350 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2140 0.6456 1.4629 1.6133

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9146 -77.8521 -70.7326 0.4539 1.5266 -4.4372

JOB |

Energies

Energy Value Units
SCF Done: -788.033904636 Eh
Zero-point correction 0.163261 Eh
Thermal correction to Energy 0.175424 Eh
Thermal correction to Enthalpy 0.176368 Eh
Thermal correction to Gibbs Free Energy 0.121152 Eh
Sum of electronic and zero-point Energies -787.870643 Eh
Sum of electronic and thermal Energies -787.858481 Eh
Sum of electronic and thermal Enthalpies -787.857537 Eh
Sum of electronic and thermal Free Energies -787.912753 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2502 0.7184 1.4226 1.6132

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7759 -78.4303 -70.3753 0.1497 2.2199 -4.2332

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