GENERAL INFO

Title: 000214756
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127791
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11Cl2NO
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: -1436.93258561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0323 -2.0827 0.9314 3.0554

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8717 -98.9033 -97.1485 11.4246 -1.8269 -2.2664

JOB |

Energies

Energy Value Units
SCF Done: -1436.93252675 Eh
Zero-point correction 0.190285 Eh
Thermal correction to Energy 0.204389 Eh
Thermal correction to Enthalpy 0.205333 Eh
Thermal correction to Gibbs Free Energy 0.143729 Eh
Sum of electronic and zero-point Energies -1436.742241 Eh
Sum of electronic and thermal Energies -1436.728138 Eh
Sum of electronic and thermal Enthalpies -1436.727193 Eh
Sum of electronic and thermal Free Energies -1436.788798 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5275 -2.1502 1.5423 3.0553

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4984 -95.2996 -95.9876 10.6134 -1.7384 -4.4929

Report data Creative Commons License
This HTML file Creative Commons License