GENERAL INFO

Title: 000148202
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80445
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 28 N 2 O 4 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: -1667.47550641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2622 -1.3013 -2.6961 7.8551

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.1195 -200.0932 -200.8115 -6.1411 -17.9771 -0.9002

JOB |

Energies

Energy Value Units
SCF Done: -1667.47541431 Eh
Zero-point correction 0.474150 Eh
Thermal correction to Energy 0.506226 Eh
Thermal correction to Enthalpy 0.507170 Eh
Thermal correction to Gibbs Free Energy 0.409124 Eh
Sum of electronic and zero-point Energies -1667.001265 Eh
Sum of electronic and thermal Energies -1666.969188 Eh
Sum of electronic and thermal Enthalpies -1666.968244 Eh
Sum of electronic and thermal Free Energies -1667.066291 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1006 1.8423 -2.8094 7.8553

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.3052 -200.4312 -201.0224 -4.0571 18.2580 2.0426

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