GENERAL INFO

Title: 000158769
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96864
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 Cl 2 N 1 O 2 P 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: -1815.72674787 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4465 -0.3918 5.7364 6.2486

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2265 -107.0227 -114.8606 -0.6916 11.8096 0.2818

JOB |

Energies

Energy Value Units
SCF Done: -1815.72677959 Eh
Zero-point correction 0.196624 Eh
Thermal correction to Energy 0.214359 Eh
Thermal correction to Enthalpy 0.215303 Eh
Thermal correction to Gibbs Free Energy 0.146549 Eh
Sum of electronic and zero-point Energies -1815.530156 Eh
Sum of electronic and thermal Energies -1815.512421 Eh
Sum of electronic and thermal Enthalpies -1815.511477 Eh
Sum of electronic and thermal Free Energies -1815.580231 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4368 1.5421 5.5434 6.2486

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5459 -108.0898 -114.1555 -1.7265 -7.3145 -3.0390

Report data Creative Commons License
This HTML file Creative Commons License