GENERAL INFO

Title: 000200098
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120327
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 13 Cl 2 N 2 O 2 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: -1756.85936899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3095 3.5286 -2.5296 5.4592

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0230 -118.4664 -100.4273 -8.4131 3.7322 10.0517

JOB |

Energies

Energy Value Units
SCF Done: -1756.85934750 Eh
Zero-point correction 0.200348 Eh
Thermal correction to Energy 0.216085 Eh
Thermal correction to Enthalpy 0.217029 Eh
Thermal correction to Gibbs Free Energy 0.154200 Eh
Sum of electronic and zero-point Energies -1756.658999 Eh
Sum of electronic and thermal Energies -1756.643263 Eh
Sum of electronic and thermal Enthalpies -1756.642319 Eh
Sum of electronic and thermal Free Energies -1756.705147 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4493 0.1010 -0.3061 5.4588

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6426 -114.3180 -97.2270 15.5353 2.2523 -4.6447

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