GENERAL INFO

Title: 000232684
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138944
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H20ClO5P
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: -1645.45700150 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7448 6.9740 -2.5989 7.9325

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9882 -134.9333 -132.5376 16.7264 1.9244 0.4276

JOB |

Energies

Energy Value Units
SCF Done: -1645.45692747 Eh
Zero-point correction 0.315592 Eh
Thermal correction to Energy 0.334638 Eh
Thermal correction to Enthalpy 0.335582 Eh
Thermal correction to Gibbs Free Energy 0.268190 Eh
Sum of electronic and zero-point Energies -1645.141335 Eh
Sum of electronic and thermal Energies -1645.122290 Eh
Sum of electronic and thermal Enthalpies -1645.121346 Eh
Sum of electronic and thermal Free Energies -1645.188737 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8814 6.9079 -0.3802 7.9328

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5706 -125.4693 -134.4175 -12.9347 7.8491 2.4666

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