GENERAL INFO

Title: 000151949
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99096
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 26 N 2 O 2 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: -1554.06477002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4209 -1.9998 -2.1173 2.9427

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.7644 -179.6421 -180.4191 -3.0090 6.3778 9.1747

JOB |

Energies

Energy Value Units
SCF Done: -1554.06475767 Eh
Zero-point correction 0.452889 Eh
Thermal correction to Energy 0.482408 Eh
Thermal correction to Enthalpy 0.483352 Eh
Thermal correction to Gibbs Free Energy 0.388167 Eh
Sum of electronic and zero-point Energies -1553.611869 Eh
Sum of electronic and thermal Energies -1553.582350 Eh
Sum of electronic and thermal Enthalpies -1553.581406 Eh
Sum of electronic and thermal Free Energies -1553.676591 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0260 -0.0520 2.9419 2.9425

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.7369 -191.5122 -171.2554 6.5509 0.1887 -0.4785

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