GENERAL INFO

Title: 000042319
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31974
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -1301.81574603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6865 -0.2534 1.3855 1.5669

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9326 -138.4093 -125.1635 -2.5418 1.7312 -1.4294

JOB |

Energies

Energy Value Units
SCF Done: -1301.81575897 Eh
Zero-point correction 0.316919 Eh
Thermal correction to Energy 0.336036 Eh
Thermal correction to Enthalpy 0.336980 Eh
Thermal correction to Gibbs Free Energy 0.267077 Eh
Sum of electronic and zero-point Energies -1301.498840 Eh
Sum of electronic and thermal Energies -1301.479723 Eh
Sum of electronic and thermal Enthalpies -1301.478779 Eh
Sum of electronic and thermal Free Energies -1301.548682 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7011 -0.2405 1.3807 1.5670

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3565 -137.8398 -125.3015 -4.0117 1.5964 -2.0783

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