GENERAL INFO

Title: 000066157
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39652
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 23 N 1 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: -1347.21218817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4734 -0.2814 0.0632 1.5013

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3432 -167.6511 -162.3171 -1.1199 1.8082 -2.7228

JOB |

Energies

Energy Value Units
SCF Done: -1347.21206620 Eh
Zero-point correction 0.409845 Eh
Thermal correction to Energy 0.434015 Eh
Thermal correction to Enthalpy 0.434959 Eh
Thermal correction to Gibbs Free Energy 0.353186 Eh
Sum of electronic and zero-point Energies -1346.802221 Eh
Sum of electronic and thermal Energies -1346.778051 Eh
Sum of electronic and thermal Enthalpies -1346.777107 Eh
Sum of electronic and thermal Free Energies -1346.858880 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4695 0.2564 -0.1663 1.5009

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.4580 -162.4827 -167.4805 -2.1600 -0.2338 2.8582

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