GENERAL INFO

Title: 000142804
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76086
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 Cl 1 N 1 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: -1382.75666255 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8132 0.4062 0.3109 8.8280

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0839 -103.5281 -102.4248 9.5904 -3.4334 0.8494

JOB |

Energies

Energy Value Units
SCF Done: -1382.75647729 Eh
Zero-point correction 0.272282 Eh
Thermal correction to Energy 0.288545 Eh
Thermal correction to Enthalpy 0.289489 Eh
Thermal correction to Gibbs Free Energy 0.226316 Eh
Sum of electronic and zero-point Energies -1382.484196 Eh
Sum of electronic and thermal Energies -1382.467933 Eh
Sum of electronic and thermal Enthalpies -1382.466989 Eh
Sum of electronic and thermal Free Energies -1382.530161 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7608 -1.0847 -0.0148 8.8277

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3431 -102.1517 -102.0237 -9.7969 -0.0639 -0.0495

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