GENERAL INFO

Title: 000286787
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185315
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H13Cl2N2O3P
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: -1870.04275461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8733 5.0935 -2.6779 6.4320

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3492 -113.2155 -128.5931 -6.1309 15.5639 -3.3766

JOB |

Energies

Energy Value Units
SCF Done: -1870.04271352 Eh
Zero-point correction 0.206037 Eh
Thermal correction to Energy 0.225038 Eh
Thermal correction to Enthalpy 0.225983 Eh
Thermal correction to Gibbs Free Energy 0.155956 Eh
Sum of electronic and zero-point Energies -1869.836676 Eh
Sum of electronic and thermal Energies -1869.817675 Eh
Sum of electronic and thermal Enthalpies -1869.816731 Eh
Sum of electronic and thermal Free Energies -1869.886758 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6782 4.3931 0.4334 6.4322

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4097 -101.9735 -120.2301 -13.6675 5.4534 13.2176

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