GENERAL INFO

Title: 000238887
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145141
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15Cl2O4P
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: -1989.24177919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3280 -0.0375 3.2396 3.2564

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1968 -119.7182 -132.8757 -6.7254 7.1126 5.4337

JOB |

Energies

Energy Value Units
SCF Done: -1989.24167323 Eh
Zero-point correction 0.243615 Eh
Thermal correction to Energy 0.264318 Eh
Thermal correction to Enthalpy 0.265263 Eh
Thermal correction to Gibbs Free Energy 0.191779 Eh
Sum of electronic and zero-point Energies -1988.998058 Eh
Sum of electronic and thermal Energies -1988.977355 Eh
Sum of electronic and thermal Enthalpies -1988.976411 Eh
Sum of electronic and thermal Free Energies -1989.049895 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2820 -1.4728 2.8907 3.2565

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8936 -117.5760 -134.6152 -1.6203 -9.9171 3.8510

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