GENERAL INFO

Title: 000227137
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143445
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15Cl2NO
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: -1477.32394304 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6015 1.6576 -1.1358 2.5695

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0129 -119.7351 -96.7396 -3.8114 -0.5724 4.3057

JOB |

Energies

Energy Value Units
SCF Done: -1477.32394598 Eh
Zero-point correction 0.239845 Eh
Thermal correction to Energy 0.256262 Eh
Thermal correction to Enthalpy 0.257207 Eh
Thermal correction to Gibbs Free Energy 0.191812 Eh
Sum of electronic and zero-point Energies -1477.084101 Eh
Sum of electronic and thermal Energies -1477.067684 Eh
Sum of electronic and thermal Enthalpies -1477.066739 Eh
Sum of electronic and thermal Free Energies -1477.132134 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1857 -1.9212 1.2284 2.5702

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5777 -114.6449 -98.3409 6.4441 -3.4008 6.6412

Report data Creative Commons License
This HTML file Creative Commons License