GENERAL INFO

Title: 000034789
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26931
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 Cl 1 N 1 O 1
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: -1095.24211317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3392 2.2508 2.0646 3.0730

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2252 -101.4022 -101.3476 5.1505 -5.8166 0.5606

JOB |

Energies

Energy Value Units
SCF Done: -1095.24208276 Eh
Zero-point correction 0.282411 Eh
Thermal correction to Energy 0.298968 Eh
Thermal correction to Enthalpy 0.299912 Eh
Thermal correction to Gibbs Free Energy 0.238239 Eh
Sum of electronic and zero-point Energies -1094.959672 Eh
Sum of electronic and thermal Energies -1094.943115 Eh
Sum of electronic and thermal Enthalpies -1094.942171 Eh
Sum of electronic and thermal Free Energies -1095.003844 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8012 -2.5785 1.4694 3.0740

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6527 -99.5736 -101.9478 3.1420 7.1040 0.2288

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