GENERAL INFO

Title: 000192666
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114529
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 Cl 1 N 1 O 4 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: -1465.03148402 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2218 3.3575 -4.2374 5.8450

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3661 -83.9459 -107.4388 4.3115 5.4826 -0.4285

JOB |

Energies

Energy Value Units
SCF Done: -1465.03152490 Eh
Zero-point correction 0.142928 Eh
Thermal correction to Energy 0.157756 Eh
Thermal correction to Enthalpy 0.158700 Eh
Thermal correction to Gibbs Free Energy 0.099693 Eh
Sum of electronic and zero-point Energies -1464.888597 Eh
Sum of electronic and thermal Energies -1464.873769 Eh
Sum of electronic and thermal Enthalpies -1464.872825 Eh
Sum of electronic and thermal Free Energies -1464.931832 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2202 5.0624 -1.8992 5.8450

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9520 -86.9684 -103.2724 1.6360 7.0323 8.6231

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