GENERAL INFO

Title: 000224224
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131143
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H16O2Si
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: -1172.24589446 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8699 -0.6427 -1.3205 1.7069

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4219 -120.7867 -131.1472 -2.2516 5.1345 -4.0438

JOB |

Energies

Energy Value Units
SCF Done: -1172.24586466 Eh
Zero-point correction 0.291434 Eh
Thermal correction to Energy 0.311586 Eh
Thermal correction to Enthalpy 0.312530 Eh
Thermal correction to Gibbs Free Energy 0.238704 Eh
Sum of electronic and zero-point Energies -1171.954431 Eh
Sum of electronic and thermal Energies -1171.934279 Eh
Sum of electronic and thermal Enthalpies -1171.933334 Eh
Sum of electronic and thermal Free Energies -1172.007161 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0434 0.2507 -1.3272 1.7068

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4105 -125.7722 -131.0681 -0.9254 6.4644 1.4899

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