GENERAL INFO

Title: 000054108
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34970
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 Cl 2 N 1 O 3 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: -1776.71801300 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2083 3.9583 -0.1496 4.5350

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6746 -116.5234 -103.3960 10.1608 -1.7103 -3.9593

JOB |

Energies

Energy Value Units
SCF Done: -1776.71798164 Eh
Zero-point correction 0.187775 Eh
Thermal correction to Energy 0.203298 Eh
Thermal correction to Enthalpy 0.204242 Eh
Thermal correction to Gibbs Free Energy 0.141701 Eh
Sum of electronic and zero-point Energies -1776.530207 Eh
Sum of electronic and thermal Energies -1776.514684 Eh
Sum of electronic and thermal Enthalpies -1776.513740 Eh
Sum of electronic and thermal Free Energies -1776.576281 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1298 0.5049 1.8052 4.5353

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3930 -112.1226 -101.8520 13.5122 -3.0755 -6.3274

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