GENERAL INFO

Title: 000155799
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95817
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 21 Cl 2 N 1 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: -1784.39693645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9701 0.9823 1.5062 2.0432

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.1888 -150.5760 -143.4904 -0.2884 -15.4195 -12.5159

JOB |

Energies

Energy Value Units
SCF Done: -1784.39692868 Eh
Zero-point correction 0.346251 Eh
Thermal correction to Energy 0.368854 Eh
Thermal correction to Enthalpy 0.369798 Eh
Thermal correction to Gibbs Free Energy 0.288838 Eh
Sum of electronic and zero-point Energies -1784.050678 Eh
Sum of electronic and thermal Energies -1784.028075 Eh
Sum of electronic and thermal Enthalpies -1784.027130 Eh
Sum of electronic and thermal Free Energies -1784.108091 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9258 -1.3914 1.1749 2.0429

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.9542 -157.2288 -134.2998 -5.1158 12.5760 7.3089

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