GENERAL INFO

Title: 000156907
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95307
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 Cl 1 N 1 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: -1170.43435349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3347 2.3803 0.4046 5.8557

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7827 -109.0017 -108.2303 -11.8746 -5.2213 4.1863

JOB |

Energies

Energy Value Units
SCF Done: -1170.43437476 Eh
Zero-point correction 0.284468 Eh
Thermal correction to Energy 0.303512 Eh
Thermal correction to Enthalpy 0.304456 Eh
Thermal correction to Gibbs Free Energy 0.236015 Eh
Sum of electronic and zero-point Energies -1170.149907 Eh
Sum of electronic and thermal Energies -1170.130863 Eh
Sum of electronic and thermal Enthalpies -1170.129919 Eh
Sum of electronic and thermal Free Energies -1170.198359 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2474 4.0295 0.1167 5.8558

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5434 -115.5777 -107.8907 -7.8305 -6.4325 2.7562

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