GENERAL INFO

Title: 000096755
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64052
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 Cl 1 N 3 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: -1391.84831929 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4757 0.4417 -1.8863 6.7593

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2954 -116.7109 -139.5750 13.2373 -0.2358 -9.6306

JOB |

Energies

Energy Value Units
SCF Done: -1391.84833188 Eh
Zero-point correction 0.285806 Eh
Thermal correction to Energy 0.305753 Eh
Thermal correction to Enthalpy 0.306697 Eh
Thermal correction to Gibbs Free Energy 0.235055 Eh
Sum of electronic and zero-point Energies -1391.562526 Eh
Sum of electronic and thermal Energies -1391.542579 Eh
Sum of electronic and thermal Enthalpies -1391.541635 Eh
Sum of electronic and thermal Free Energies -1391.613277 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6153 1.2557 0.5866 6.7590

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3210 -117.9428 -137.6441 -10.0879 8.5794 -10.1169

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