GENERAL INFO

Title: 000044610
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28664
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 Cl 1 N 2 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: -1263.78362616 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2010 -0.0564 -0.5304 0.5700

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8840 -119.4905 -121.3506 7.9698 2.3320 -1.3447

JOB |

Energies

Energy Value Units
SCF Done: -1263.78364442 Eh
Zero-point correction 0.309228 Eh
Thermal correction to Energy 0.328854 Eh
Thermal correction to Enthalpy 0.329798 Eh
Thermal correction to Gibbs Free Energy 0.256802 Eh
Sum of electronic and zero-point Energies -1263.474416 Eh
Sum of electronic and thermal Energies -1263.454790 Eh
Sum of electronic and thermal Enthalpies -1263.453846 Eh
Sum of electronic and thermal Free Energies -1263.526842 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2020 0.1978 0.4953 0.5703

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4178 -119.8776 -120.5711 -8.7770 0.0976 -1.7983

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