GENERAL INFO

Title: 000033366
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21903
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: -1283.56940729 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2333 5.1290 0.2533 7.3320

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6664 -117.0703 -124.2576 -0.3905 -0.2308 0.4116

JOB |

Energies

Energy Value Units
SCF Done: -1283.56940868 Eh
Zero-point correction 0.293429 Eh
Thermal correction to Energy 0.314251 Eh
Thermal correction to Enthalpy 0.315195 Eh
Thermal correction to Gibbs Free Energy 0.241141 Eh
Sum of electronic and zero-point Energies -1283.275980 Eh
Sum of electronic and thermal Energies -1283.255158 Eh
Sum of electronic and thermal Enthalpies -1283.254213 Eh
Sum of electronic and thermal Free Energies -1283.328268 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2389 -5.1294 -0.0304 7.3319

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7608 -115.9056 -124.2661 0.3198 0.1635 0.0953

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