GENERAL INFO

Title: 000188558
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117709
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 30 O 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: -1484.06156996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9759 2.8135 0.5158 3.4765

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.9455 -170.3104 -174.2349 9.4126 -4.0968 -0.4773

JOB |

Energies

Energy Value Units
SCF Done: -1484.06158339 Eh
Zero-point correction 0.480040 Eh
Thermal correction to Energy 0.511084 Eh
Thermal correction to Enthalpy 0.512028 Eh
Thermal correction to Gibbs Free Energy 0.411996 Eh
Sum of electronic and zero-point Energies -1483.581544 Eh
Sum of electronic and thermal Energies -1483.550499 Eh
Sum of electronic and thermal Enthalpies -1483.549555 Eh
Sum of electronic and thermal Free Energies -1483.649587 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3306 2.4110 0.9172 3.4765

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.7011 -167.3955 -173.1272 12.3249 -5.4242 -2.8541

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