GENERAL INFO

Title: 000224227
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131141
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H22Si
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: -1253.86964086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6108 0.0444 -0.3602 0.7105

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.8419 -145.4679 -155.6410 1.3234 7.6475 -4.1103

JOB |

Energies

Energy Value Units
SCF Done: -1253.86954142 Eh
Zero-point correction 0.385368 Eh
Thermal correction to Energy 0.408561 Eh
Thermal correction to Enthalpy 0.409505 Eh
Thermal correction to Gibbs Free Energy 0.326272 Eh
Sum of electronic and zero-point Energies -1253.484173 Eh
Sum of electronic and thermal Energies -1253.460981 Eh
Sum of electronic and thermal Enthalpies -1253.460036 Eh
Sum of electronic and thermal Free Energies -1253.543269 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5808 0.0978 0.3964 0.7100

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.6148 -144.3597 -157.9873 0.1423 7.0415 2.2153

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