GENERAL INFO

Title: 000199026
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119065
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 21 Cl 2 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: -1709.23650766 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3606 -0.6950 -0.3681 1.5715

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.6477 -135.1277 -139.3729 8.6274 -13.6865 -2.6628

JOB |

Energies

Energy Value Units
SCF Done: -1709.23630634 Eh
Zero-point correction 0.341841 Eh
Thermal correction to Energy 0.362126 Eh
Thermal correction to Enthalpy 0.363070 Eh
Thermal correction to Gibbs Free Energy 0.291833 Eh
Sum of electronic and zero-point Energies -1708.894465 Eh
Sum of electronic and thermal Energies -1708.874180 Eh
Sum of electronic and thermal Enthalpies -1708.873236 Eh
Sum of electronic and thermal Free Energies -1708.944473 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3500 0.6030 0.5369 1.5730

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.6642 -128.2636 -138.7494 -10.8375 2.3526 -1.1434

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