GENERAL INFO

Title: 000280175
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174887
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H30Si
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: -916.173191848 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2429 0.0922 0.0592 0.2664

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7165 -116.3952 -115.7131 0.0927 0.6559 0.2150

JOB |

Energies

Energy Value Units
SCF Done: -916.173096784 Eh
Zero-point correction 0.421740 Eh
Thermal correction to Energy 0.441477 Eh
Thermal correction to Enthalpy 0.442421 Eh
Thermal correction to Gibbs Free Energy 0.373843 Eh
Sum of electronic and zero-point Energies -915.751357 Eh
Sum of electronic and thermal Energies -915.731620 Eh
Sum of electronic and thermal Enthalpies -915.730675 Eh
Sum of electronic and thermal Free Energies -915.799254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2523 0.0669 -0.0547 0.2666

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5744 -116.4141 -115.7387 -0.1575 0.6983 -0.1522

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