GENERAL INFO

Title: 000083326
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55475
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 18 Cl 1 N 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: -1152.50634220 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5768 -0.5300 -3.3417 3.4323

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2493 -78.0525 -92.1133 0.5214 2.7886 -2.5156

JOB |

Energies

Energy Value Units
SCF Done: -1152.50637324 Eh
Zero-point correction 0.245663 Eh
Thermal correction to Energy 0.262809 Eh
Thermal correction to Enthalpy 0.263753 Eh
Thermal correction to Gibbs Free Energy 0.200707 Eh
Sum of electronic and zero-point Energies -1152.260710 Eh
Sum of electronic and thermal Energies -1152.243564 Eh
Sum of electronic and thermal Enthalpies -1152.242620 Eh
Sum of electronic and thermal Free Energies -1152.305666 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0629 -0.0286 -3.4311 3.4318

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6067 -77.7264 -91.9291 0.0185 -0.1451 -0.1540

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