GENERAL INFO

Title: 000198403
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119430
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 Cl 1 N 1 O 2
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: -1322.60851818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5335 -1.8249 -0.2969 1.9243

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2705 -126.7873 -131.0355 -1.8062 -13.1179 6.3086

JOB |

Energies

Energy Value Units
SCF Done: -1322.60865332 Eh
Zero-point correction 0.313750 Eh
Thermal correction to Energy 0.331137 Eh
Thermal correction to Enthalpy 0.332081 Eh
Thermal correction to Gibbs Free Energy 0.269792 Eh
Sum of electronic and zero-point Energies -1322.294903 Eh
Sum of electronic and thermal Energies -1322.277517 Eh
Sum of electronic and thermal Enthalpies -1322.276573 Eh
Sum of electronic and thermal Free Energies -1322.338862 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3057 -1.7077 -0.8317 1.9239

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4696 -129.2642 -123.9933 3.4786 -14.0464 3.4589

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