GENERAL INFO

Title: 000251759
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154762
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H12Cl2NO3P
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: -1738.66558982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7288 0.5439 -3.4814 3.9248

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4298 -103.6283 -100.0173 -1.2468 -10.2121 -2.1930

JOB |

Energies

Energy Value Units
SCF Done: -1738.66557508 Eh
Zero-point correction 0.179405 Eh
Thermal correction to Energy 0.194664 Eh
Thermal correction to Enthalpy 0.195608 Eh
Thermal correction to Gibbs Free Energy 0.135069 Eh
Sum of electronic and zero-point Energies -1738.486170 Eh
Sum of electronic and thermal Energies -1738.470911 Eh
Sum of electronic and thermal Enthalpies -1738.469967 Eh
Sum of electronic and thermal Free Energies -1738.530506 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9300 1.4113 -3.5424 3.9250

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7462 -95.3998 -99.2904 -0.9655 4.9231 -10.1343

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