GENERAL INFO

Title: 000259464
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160217
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18ClNO2
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: -1170.39265700 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3331 -1.8323 -1.0914 4.8296

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3488 -104.7069 -115.9253 5.3125 7.5893 -2.4580

JOB |

Energies

Energy Value Units
SCF Done: -1170.39254992 Eh
Zero-point correction 0.288426 Eh
Thermal correction to Energy 0.305313 Eh
Thermal correction to Enthalpy 0.306257 Eh
Thermal correction to Gibbs Free Energy 0.238876 Eh
Sum of electronic and zero-point Energies -1170.104124 Eh
Sum of electronic and thermal Energies -1170.087237 Eh
Sum of electronic and thermal Enthalpies -1170.086292 Eh
Sum of electronic and thermal Free Energies -1170.153674 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3042 -2.1205 0.5462 4.8292

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9188 -111.5197 -108.3064 -10.6904 1.6169 4.2209

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