GENERAL INFO

Title: 000050923
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32637
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 Cl 2 N 2 O 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: -1762.19111919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3353 3.4949 -1.8175 3.9535

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.5987 -149.9880 -145.7579 -7.0078 2.4177 -5.0046

JOB |

Energies

Energy Value Units
SCF Done: -1762.19111768 Eh
Zero-point correction 0.315697 Eh
Thermal correction to Energy 0.336853 Eh
Thermal correction to Enthalpy 0.337797 Eh
Thermal correction to Gibbs Free Energy 0.261188 Eh
Sum of electronic and zero-point Energies -1761.875420 Eh
Sum of electronic and thermal Energies -1761.854265 Eh
Sum of electronic and thermal Enthalpies -1761.853320 Eh
Sum of electronic and thermal Free Energies -1761.929930 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3360 -3.4575 -1.8876 3.9535

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.1604 -148.8607 -145.6298 -9.4004 -3.7940 5.1859

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