GENERAL INFO

Title: 000207745
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123361
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 Cl 1 N 2 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: -1263.76377074 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9102 2.2789 -2.4173 3.8322

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1490 -102.9938 -122.2871 6.6129 -3.5660 -6.3966

JOB |

Energies

Energy Value Units
SCF Done: -1263.76376442 Eh
Zero-point correction 0.307498 Eh
Thermal correction to Energy 0.327557 Eh
Thermal correction to Enthalpy 0.328501 Eh
Thermal correction to Gibbs Free Energy 0.257467 Eh
Sum of electronic and zero-point Energies -1263.456266 Eh
Sum of electronic and thermal Energies -1263.436208 Eh
Sum of electronic and thermal Enthalpies -1263.435264 Eh
Sum of electronic and thermal Free Energies -1263.506297 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4261 3.8077 0.0632 3.8320

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4527 -117.7473 -122.6855 -13.4566 3.7123 -2.9409

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