GENERAL INFO

Title: 000029478
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22398
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 Cl 2 N 1 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: -1669.06944661 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2211 2.0721 -0.0270 2.0841

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.6299 -115.6561 -148.3092 9.1456 -0.2027 -0.3896

JOB |

Energies

Energy Value Units
SCF Done: -1669.06937517 Eh
Zero-point correction 0.304217 Eh
Thermal correction to Energy 0.325702 Eh
Thermal correction to Enthalpy 0.326646 Eh
Thermal correction to Gibbs Free Energy 0.247674 Eh
Sum of electronic and zero-point Energies -1668.765158 Eh
Sum of electronic and thermal Energies -1668.743673 Eh
Sum of electronic and thermal Enthalpies -1668.742729 Eh
Sum of electronic and thermal Free Energies -1668.821702 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2568 2.0313 -0.3880 2.0839

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9716 -113.9653 -147.0041 0.7953 -0.2794 -6.6898

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