GENERAL INFO

Title: 000159080
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96714
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 15 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: -1779.78488121 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8462 -2.3942 0.6290 5.4418

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4974 -133.8052 -137.0663 4.4148 -5.2379 -0.4491

JOB |

Energies

Energy Value Units
SCF Done: -1779.78478421 Eh
Zero-point correction 0.269368 Eh
Thermal correction to Energy 0.289341 Eh
Thermal correction to Enthalpy 0.290285 Eh
Thermal correction to Gibbs Free Energy 0.217901 Eh
Sum of electronic and zero-point Energies -1779.515416 Eh
Sum of electronic and thermal Energies -1779.495443 Eh
Sum of electronic and thermal Enthalpies -1779.494499 Eh
Sum of electronic and thermal Free Energies -1779.566883 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0724 1.8828 -0.5851 5.4421

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7623 -131.4243 -136.9602 5.5731 0.5031 -1.0760

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