GENERAL INFO

Title: 000035892
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24191
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 23 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: -1342.27989473 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6727 -0.4462 -1.1573 1.4110

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4339 -128.7203 -137.1292 0.5862 2.9409 1.5831

JOB |

Energies

Energy Value Units
SCF Done: -1342.27989540 Eh
Zero-point correction 0.363914 Eh
Thermal correction to Energy 0.385970 Eh
Thermal correction to Enthalpy 0.386914 Eh
Thermal correction to Gibbs Free Energy 0.310397 Eh
Sum of electronic and zero-point Energies -1341.915982 Eh
Sum of electronic and thermal Energies -1341.893926 Eh
Sum of electronic and thermal Enthalpies -1341.892982 Eh
Sum of electronic and thermal Free Energies -1341.969498 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6954 -0.1345 -1.2203 1.4109

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5179 -130.1283 -135.8025 -0.9009 3.5135 3.5957

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