GENERAL INFO

Title: 000047331
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30428
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 19 Cl 2 N 1 O 4
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: -2009.65322146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8316 -2.0523 0.4328 2.2563

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.7671 -150.4839 -168.5576 10.0303 -4.9196 -4.1116

JOB |

Energies

Energy Value Units
SCF Done: -2009.65315537 Eh
Zero-point correction 0.343245 Eh
Thermal correction to Energy 0.368560 Eh
Thermal correction to Enthalpy 0.369504 Eh
Thermal correction to Gibbs Free Energy 0.280853 Eh
Sum of electronic and zero-point Energies -2009.309910 Eh
Sum of electronic and thermal Energies -2009.284596 Eh
Sum of electronic and thermal Enthalpies -2009.283652 Eh
Sum of electronic and thermal Free Energies -2009.372302 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4554 -2.0212 -0.8933 2.2562

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.1376 -157.8707 -163.6709 -5.6667 -9.5966 6.8020

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