GENERAL INFO

Title: 000055916
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36845
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -1380.30042308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5472 0.6167 -0.7925 1.8445

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.7575 -138.9992 -134.8711 -1.1114 -2.6029 -0.8985

JOB |

Energies

Energy Value Units
SCF Done: -1380.30043522 Eh
Zero-point correction 0.372373 Eh
Thermal correction to Energy 0.393576 Eh
Thermal correction to Enthalpy 0.394521 Eh
Thermal correction to Gibbs Free Energy 0.320638 Eh
Sum of electronic and zero-point Energies -1379.928062 Eh
Sum of electronic and thermal Energies -1379.906859 Eh
Sum of electronic and thermal Enthalpies -1379.905915 Eh
Sum of electronic and thermal Free Energies -1379.979797 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5135 0.6366 0.8396 1.8441

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.1445 -139.2036 -134.7576 1.2740 -2.5410 0.7577

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