GENERAL INFO

Title: 000237010
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144832
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H4ClO3P
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: -1295.39306817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5803 2.8627 -0.9951 4.6908

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3240 -87.9219 -86.6762 -2.1938 6.0573 -3.4011

JOB |

Energies

Energy Value Units
SCF Done: -1295.39316476 Eh
Zero-point correction 0.096816 Eh
Thermal correction to Energy 0.107199 Eh
Thermal correction to Enthalpy 0.108143 Eh
Thermal correction to Gibbs Free Energy 0.059625 Eh
Sum of electronic and zero-point Energies -1295.296349 Eh
Sum of electronic and thermal Energies -1295.285966 Eh
Sum of electronic and thermal Enthalpies -1295.285021 Eh
Sum of electronic and thermal Free Energies -1295.333540 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4650 -2.9267 -1.1940 4.6902

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2402 -89.7089 -84.4093 1.2330 -6.7941 2.4475

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