GENERAL INFO

Title: 000049647
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33201
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 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: -1400.00630008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8827 0.6940 -1.5705 3.3553

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2304 -109.3795 -88.3683 -4.0636 -6.3681 -0.2576

JOB |

Energies

Energy Value Units
SCF Done: -1400.00628229 Eh
Zero-point correction 0.206118 Eh
Thermal correction to Energy 0.220456 Eh
Thermal correction to Enthalpy 0.221400 Eh
Thermal correction to Gibbs Free Energy 0.161077 Eh
Sum of electronic and zero-point Energies -1399.800165 Eh
Sum of electronic and thermal Energies -1399.785826 Eh
Sum of electronic and thermal Enthalpies -1399.784882 Eh
Sum of electronic and thermal Free Energies -1399.845206 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0739 -2.2414 1.3902 3.3553

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9933 -97.3198 -87.4500 9.0924 0.9966 5.1130

Report data Creative Commons License
This HTML file Creative Commons License