GENERAL INFO

Title: 000059387
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37728
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 15 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: -1261.35474304 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1861 -0.6628 1.7930 2.9040

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5001 -118.2921 -115.7850 3.5611 -0.3181 -1.4053

JOB |

Energies

Energy Value Units
SCF Done: -1261.35472941 Eh
Zero-point correction 0.263871 Eh
Thermal correction to Energy 0.282190 Eh
Thermal correction to Enthalpy 0.283134 Eh
Thermal correction to Gibbs Free Energy 0.214345 Eh
Sum of electronic and zero-point Energies -1261.090859 Eh
Sum of electronic and thermal Energies -1261.072539 Eh
Sum of electronic and thermal Enthalpies -1261.071595 Eh
Sum of electronic and thermal Free Energies -1261.140384 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1580 -0.3922 -1.9035 2.9041

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5432 -118.2647 -115.7047 -4.4294 -0.5685 1.0587

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