GENERAL INFO

Title: 000290907
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182308
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H18Si
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: -1023.13111938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7290 -0.1320 0.5136 0.9015

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8163 -122.7750 -120.2780 6.3378 4.3443 -4.7333

JOB |

Energies

Energy Value Units
SCF Done: -1023.13104918 Eh
Zero-point correction 0.303740 Eh
Thermal correction to Energy 0.320949 Eh
Thermal correction to Enthalpy 0.321893 Eh
Thermal correction to Gibbs Free Energy 0.255130 Eh
Sum of electronic and zero-point Energies -1022.827309 Eh
Sum of electronic and thermal Energies -1022.810100 Eh
Sum of electronic and thermal Enthalpies -1022.809156 Eh
Sum of electronic and thermal Free Energies -1022.875919 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7455 0.2515 0.4393 0.9011

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3381 -122.4792 -122.0599 4.5571 -3.9050 5.6627

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