GENERAL INFO

Title: 000270043
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173952
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H17Cl2N4O7P
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: -2358.53956582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2075 -3.1702 3.7312 5.3708

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9549 -138.6915 -175.3294 -5.4481 4.0640 -10.6628

JOB |

Energies

Energy Value Units
SCF Done: -2358.53959416 Eh
Zero-point correction 0.289269 Eh
Thermal correction to Energy 0.316621 Eh
Thermal correction to Enthalpy 0.317566 Eh
Thermal correction to Gibbs Free Energy 0.225604 Eh
Sum of electronic and zero-point Energies -2358.250325 Eh
Sum of electronic and thermal Energies -2358.222973 Eh
Sum of electronic and thermal Enthalpies -2358.222028 Eh
Sum of electronic and thermal Free Energies -2358.313990 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0659 -2.7108 3.4769 5.3700

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6126 -130.7805 -178.7304 7.1843 4.4369 -2.9524

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