GENERAL INFO

Title: 000087212
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57074
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: -1616.40657510 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5991 0.3249 2.5875 6.1767

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3515 -106.0871 -115.1153 -0.9565 15.1021 -5.6753

JOB |

Energies

Energy Value Units
SCF Done: -1616.40648563 Eh
Zero-point correction 0.171127 Eh
Thermal correction to Energy 0.189933 Eh
Thermal correction to Enthalpy 0.190877 Eh
Thermal correction to Gibbs Free Energy 0.120083 Eh
Sum of electronic and zero-point Energies -1616.235358 Eh
Sum of electronic and thermal Energies -1616.216553 Eh
Sum of electronic and thermal Enthalpies -1616.215609 Eh
Sum of electronic and thermal Free Energies -1616.286403 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5727 0.9584 2.4852 6.1766

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7435 -109.8525 -111.8181 2.3395 12.9653 -7.6229

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