GENERAL INFO

Title: 000056022
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36766
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 18 Cl 1 N 3 O 1
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: -1280.77952829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9693 -1.1258 -0.6873 3.2491

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5242 -131.0108 -125.6996 -11.7817 6.4786 -1.1706

JOB |

Energies

Energy Value Units
SCF Done: -1280.77949532 Eh
Zero-point correction 0.304211 Eh
Thermal correction to Energy 0.323256 Eh
Thermal correction to Enthalpy 0.324200 Eh
Thermal correction to Gibbs Free Energy 0.255552 Eh
Sum of electronic and zero-point Energies -1280.475284 Eh
Sum of electronic and thermal Energies -1280.456239 Eh
Sum of electronic and thermal Enthalpies -1280.455295 Eh
Sum of electronic and thermal Free Energies -1280.523943 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9518 0.2196 1.3387 3.2486

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0648 -126.6407 -128.6039 14.2972 2.0491 -3.0740

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