GENERAL INFO

Title: 000156915
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95301
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 Cl 2 N 2 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: -1762.15070194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3403 3.1715 -2.9634 4.3538

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7787 -155.3895 -142.5700 -2.3459 -0.2135 -3.5755

JOB |

Energies

Energy Value Units
SCF Done: -1762.15060487 Eh
Zero-point correction 0.310256 Eh
Thermal correction to Energy 0.332391 Eh
Thermal correction to Enthalpy 0.333335 Eh
Thermal correction to Gibbs Free Energy 0.256143 Eh
Sum of electronic and zero-point Energies -1761.840349 Eh
Sum of electronic and thermal Energies -1761.818214 Eh
Sum of electronic and thermal Enthalpies -1761.817270 Eh
Sum of electronic and thermal Free Energies -1761.894462 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5867 2.3985 3.2697 4.3545

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.9088 -150.5603 -142.7759 -6.9969 1.4116 2.7227

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