GENERAL INFO

Title: 000279162
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175605
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H8ClO4P
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: -1372.87161720 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2560 4.4047 2.1601 4.9125

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6903 -71.5059 -97.0555 0.3634 -6.7526 5.8494

JOB |

Energies

Energy Value Units
SCF Done: -1372.87163027 Eh
Zero-point correction 0.142167 Eh
Thermal correction to Energy 0.156485 Eh
Thermal correction to Enthalpy 0.157429 Eh
Thermal correction to Gibbs Free Energy 0.100508 Eh
Sum of electronic and zero-point Energies -1372.729463 Eh
Sum of electronic and thermal Energies -1372.715146 Eh
Sum of electronic and thermal Enthalpies -1372.714201 Eh
Sum of electronic and thermal Free Energies -1372.771123 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0732 4.7417 -1.2812 4.9123

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1344 -67.1084 -99.9008 2.1774 -6.3034 -0.3336

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