GENERAL INFO

Title: 000184744
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112247
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 Cl 2 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: -1993.10996228 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2118 -2.2325 0.8174 2.6685

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.3708 -140.7805 -135.8885 4.0418 -5.7883 -2.5144

JOB |

Energies

Energy Value Units
SCF Done: -1993.10989332 Eh
Zero-point correction 0.252195 Eh
Thermal correction to Energy 0.274794 Eh
Thermal correction to Enthalpy 0.275738 Eh
Thermal correction to Gibbs Free Energy 0.197351 Eh
Sum of electronic and zero-point Energies -1992.857698 Eh
Sum of electronic and thermal Energies -1992.835100 Eh
Sum of electronic and thermal Enthalpies -1992.834156 Eh
Sum of electronic and thermal Free Energies -1992.912542 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0807 1.7098 1.7405 2.6684

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.9486 -142.3648 -135.1371 2.5602 8.0169 -0.8633

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