GENERAL INFO

Title: 000083444
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55397
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 N 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: -942.297444449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0017 2.5411 -0.0184 2.5412

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1858 -105.0081 -96.8126 0.0272 5.5714 0.0592

JOB |

Energies

Energy Value Units
SCF Done: -942.297456698 Eh
Zero-point correction 0.285816 Eh
Thermal correction to Energy 0.303440 Eh
Thermal correction to Enthalpy 0.304384 Eh
Thermal correction to Gibbs Free Energy 0.239106 Eh
Sum of electronic and zero-point Energies -942.011641 Eh
Sum of electronic and thermal Energies -941.994017 Eh
Sum of electronic and thermal Enthalpies -941.993073 Eh
Sum of electronic and thermal Free Energies -942.058351 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0045 2.5411 0.0007 2.5411

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6885 -106.1310 -97.3084 0.0032 6.2397 0.0063

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