GENERAL INFO

Title: 000055451
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37094
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 Cl 1 N 1 O 3
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: -1283.61151862 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8449 -0.4632 0.6867 2.0223

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3116 -126.0575 -118.7815 -4.0998 1.5896 -2.2213

JOB |

Energies

Energy Value Units
SCF Done: -1283.61150913 Eh
Zero-point correction 0.293966 Eh
Thermal correction to Energy 0.314564 Eh
Thermal correction to Enthalpy 0.315508 Eh
Thermal correction to Gibbs Free Energy 0.239908 Eh
Sum of electronic and zero-point Energies -1283.317543 Eh
Sum of electronic and thermal Energies -1283.296945 Eh
Sum of electronic and thermal Enthalpies -1283.296001 Eh
Sum of electronic and thermal Free Energies -1283.371601 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9054 -0.4005 0.5466 2.0223

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9980 -126.5396 -117.9112 -3.7834 3.0183 -1.7586

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