GENERAL INFO

Title: 000041390
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27476
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 Cl 1 N 2 O 1 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: -1630.22158721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3612 -2.0428 2.3940 3.1678

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4525 -161.6758 -145.4019 14.2454 -3.6117 3.1227

JOB |

Energies

Energy Value Units
SCF Done: -1630.22144240 Eh
Zero-point correction 0.323616 Eh
Thermal correction to Energy 0.346767 Eh
Thermal correction to Enthalpy 0.347712 Eh
Thermal correction to Gibbs Free Energy 0.270601 Eh
Sum of electronic and zero-point Energies -1629.897826 Eh
Sum of electronic and thermal Energies -1629.874675 Eh
Sum of electronic and thermal Enthalpies -1629.873731 Eh
Sum of electronic and thermal Free Energies -1629.950841 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0722 1.9146 2.5227 3.1678

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.2578 -157.3985 -146.1599 16.5113 4.6137 -4.1922

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