GENERAL INFO

Title: 000065763
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38316
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 17 Cl 2 N 1 O 3
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: -1857.18711606 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4725 1.0926 -1.0823 1.6088

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4782 -150.2657 -148.1700 -1.0072 0.8404 -3.3005

JOB |

Energies

Energy Value Units
SCF Done: -1857.18711269 Eh
Zero-point correction 0.303525 Eh
Thermal correction to Energy 0.326433 Eh
Thermal correction to Enthalpy 0.327377 Eh
Thermal correction to Gibbs Free Energy 0.248056 Eh
Sum of electronic and zero-point Energies -1856.883588 Eh
Sum of electronic and thermal Energies -1856.860680 Eh
Sum of electronic and thermal Enthalpies -1856.859736 Eh
Sum of electronic and thermal Free Energies -1856.939057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5819 0.8384 1.2433 1.6085

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7784 -148.7447 -147.2948 9.6118 -1.2225 2.8827

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