GENERAL INFO

Title: 000277992
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177302
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H24Cl3NSi3
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: -2659.55796289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6173 0.6295 1.8710 2.0683

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.3439 -152.2239 -142.9647 2.7346 0.3111 -4.0472

JOB |

Energies

Energy Value Units
SCF Done: -2659.55789077 Eh
Zero-point correction 0.314869 Eh
Thermal correction to Energy 0.341614 Eh
Thermal correction to Enthalpy 0.342558 Eh
Thermal correction to Gibbs Free Energy 0.256770 Eh
Sum of electronic and zero-point Energies -2659.243022 Eh
Sum of electronic and thermal Energies -2659.216277 Eh
Sum of electronic and thermal Enthalpies -2659.215333 Eh
Sum of electronic and thermal Free Energies -2659.301121 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4871 -1.0078 1.7383 2.0675

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.7918 -152.5091 -141.5798 0.4920 -0.7324 2.0463

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