GENERAL INFO

Title: 000118903
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89378
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 Cl 2 N 1 O 3 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: -1851.65027673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3987 -0.2399 -1.9693 2.4273

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3998 -106.1528 -109.8705 3.7873 10.8251 3.1750

JOB |

Energies

Energy Value Units
SCF Done: -1851.65031859 Eh
Zero-point correction 0.173408 Eh
Thermal correction to Energy 0.190397 Eh
Thermal correction to Enthalpy 0.191341 Eh
Thermal correction to Gibbs Free Energy 0.124950 Eh
Sum of electronic and zero-point Energies -1851.476910 Eh
Sum of electronic and thermal Energies -1851.459921 Eh
Sum of electronic and thermal Enthalpies -1851.458977 Eh
Sum of electronic and thermal Free Energies -1851.525369 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1701 0.4557 2.0771 2.4272

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1632 -110.3542 -103.5877 2.9970 8.7991 -4.9214

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