GENERAL INFO

Title: 000176672
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105523
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 17 Cl 1 N 2 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: -1414.78061835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0485 -0.3407 -2.2109 6.4489

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6889 -144.8317 -146.0648 -5.2971 15.5261 -0.3334

JOB |

Energies

Energy Value Units
SCF Done: -1414.78055421 Eh
Zero-point correction 0.309096 Eh
Thermal correction to Energy 0.328929 Eh
Thermal correction to Enthalpy 0.329874 Eh
Thermal correction to Gibbs Free Energy 0.259601 Eh
Sum of electronic and zero-point Energies -1414.471458 Eh
Sum of electronic and thermal Energies -1414.451625 Eh
Sum of electronic and thermal Enthalpies -1414.450681 Eh
Sum of electronic and thermal Free Energies -1414.520953 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3854 0.6124 -0.6671 6.4493

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9852 -137.4928 -145.7871 19.1539 -3.5452 -0.1041

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