GENERAL INFO

Title: 000075267
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49227
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 Cl 1 N 1 O 6 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: -1616.39723949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8026 -2.2035 -3.6240 8.0165

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1127 -104.6089 -113.9859 -1.3944 -14.1246 -3.2337

JOB |

Energies

Energy Value Units
SCF Done: -1616.39718226 Eh
Zero-point correction 0.170813 Eh
Thermal correction to Energy 0.189618 Eh
Thermal correction to Enthalpy 0.190562 Eh
Thermal correction to Gibbs Free Energy 0.119731 Eh
Sum of electronic and zero-point Energies -1616.226370 Eh
Sum of electronic and thermal Energies -1616.207564 Eh
Sum of electronic and thermal Enthalpies -1616.206620 Eh
Sum of electronic and thermal Free Energies -1616.277451 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0844 -2.7017 2.6021 8.0161

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9888 -107.0006 -111.6737 7.7955 -13.0482 5.6870

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