GENERAL INFO

Title: 000145767
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79101
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 Cl 2 N 4 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: -2056.44023534 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7982 1.8642 -2.3079 4.0782

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7431 -126.1585 -148.5438 -1.5113 4.7752 3.3696

JOB |

Energies

Energy Value Units
SCF Done: -2056.44020658 Eh
Zero-point correction 0.235401 Eh
Thermal correction to Energy 0.256297 Eh
Thermal correction to Enthalpy 0.257241 Eh
Thermal correction to Gibbs Free Energy 0.182465 Eh
Sum of electronic and zero-point Energies -2056.204806 Eh
Sum of electronic and thermal Energies -2056.183910 Eh
Sum of electronic and thermal Enthalpies -2056.182966 Eh
Sum of electronic and thermal Free Energies -2056.257741 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8210 1.8834 -2.2637 4.0780

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6309 -127.3118 -147.5957 -2.2316 5.5139 5.1784

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