GENERAL INFO

Title: 000203337
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120822
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 17 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: -1668.80819068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9539 -0.1514 -3.0227 3.6024

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4683 -139.1195 -126.3631 9.1445 -3.5517 -7.8895

JOB |

Energies

Energy Value Units
SCF Done: -1668.80820942 Eh
Zero-point correction 0.289446 Eh
Thermal correction to Energy 0.308690 Eh
Thermal correction to Enthalpy 0.309634 Eh
Thermal correction to Gibbs Free Energy 0.241821 Eh
Sum of electronic and zero-point Energies -1668.518764 Eh
Sum of electronic and thermal Energies -1668.499520 Eh
Sum of electronic and thermal Enthalpies -1668.498575 Eh
Sum of electronic and thermal Free Energies -1668.566389 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1965 0.6814 2.7729 3.6025

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6105 -141.4440 -121.9274 -8.2246 4.1335 -5.0528

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