GENERAL INFO

Title: 000193635
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115889
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -1185.27389575 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9373 -0.1728 1.4961 3.3009

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0585 -103.7015 -106.0165 9.5918 0.6239 4.1089

JOB |

Energies

Energy Value Units
SCF Done: -1185.27387377 Eh
Zero-point correction 0.254298 Eh
Thermal correction to Energy 0.271145 Eh
Thermal correction to Enthalpy 0.272089 Eh
Thermal correction to Gibbs Free Energy 0.207159 Eh
Sum of electronic and zero-point Energies -1185.019575 Eh
Sum of electronic and thermal Energies -1185.002729 Eh
Sum of electronic and thermal Enthalpies -1185.001785 Eh
Sum of electronic and thermal Free Energies -1185.066715 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9118 -0.4764 1.4797 3.3007

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0251 -102.2672 -105.1049 7.8994 -0.0444 3.8356

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