GENERAL INFO

Title: 000079708
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51238
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 15 N 3 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: -1147.31337331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9447 -0.7888 3.5752 3.7811

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4514 -121.0456 -137.7944 1.5719 -11.2478 4.7140

JOB |

Energies

Energy Value Units
SCF Done: -1147.31331396 Eh
Zero-point correction 0.281320 Eh
Thermal correction to Energy 0.301196 Eh
Thermal correction to Enthalpy 0.302141 Eh
Thermal correction to Gibbs Free Energy 0.228379 Eh
Sum of electronic and zero-point Energies -1147.031994 Eh
Sum of electronic and thermal Energies -1147.012118 Eh
Sum of electronic and thermal Enthalpies -1147.011173 Eh
Sum of electronic and thermal Free Energies -1147.084935 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6522 0.0362 -3.7241 3.7810

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8737 -122.7103 -141.7168 1.7741 8.0876 -5.4366

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