GENERAL INFO

Title: 000066145
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39630
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 Cl 2 O 4 P 1
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: -1796.54459889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3654 0.0634 -2.5216 4.2057

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3206 -87.4656 -106.5957 1.4818 -8.6160 1.4799

JOB |

Energies

Energy Value Units
SCF Done: -1796.54458211 Eh
Zero-point correction 0.169904 Eh
Thermal correction to Energy 0.187457 Eh
Thermal correction to Enthalpy 0.188402 Eh
Thermal correction to Gibbs Free Energy 0.118070 Eh
Sum of electronic and zero-point Energies -1796.374678 Eh
Sum of electronic and thermal Energies -1796.357125 Eh
Sum of electronic and thermal Enthalpies -1796.356181 Eh
Sum of electronic and thermal Free Energies -1796.426512 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1691 -0.2573 2.7534 4.2060

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6333 -87.2718 -106.2124 0.0698 9.8210 -0.6813

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