GENERAL INFO

Title: 000214938
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127686
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H13Cl2O4P
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: -1835.79696969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9081 3.3525 2.0205 4.0183

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5994 -111.0925 -101.1180 -9.5989 6.1564 0.1012

JOB |

Energies

Energy Value Units
SCF Done: -1835.79698959 Eh
Zero-point correction 0.197221 Eh
Thermal correction to Energy 0.215205 Eh
Thermal correction to Enthalpy 0.216149 Eh
Thermal correction to Gibbs Free Energy 0.148441 Eh
Sum of electronic and zero-point Energies -1835.599769 Eh
Sum of electronic and thermal Energies -1835.581785 Eh
Sum of electronic and thermal Enthalpies -1835.580840 Eh
Sum of electronic and thermal Free Energies -1835.648548 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2154 -1.6324 2.9280 4.0182

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5192 -102.1823 -105.6239 -7.3975 5.6196 8.4461

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