GENERAL INFO

Title: 000256083
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155887
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H15Cl2N2O2P
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: -1910.29466689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6389 -1.8977 2.0626 3.2468

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6565 -135.6921 -118.4489 4.2088 0.1189 -0.0217

JOB |

Energies

Energy Value Units
SCF Done: -1910.29459783 Eh
Zero-point correction 0.244114 Eh
Thermal correction to Energy 0.263377 Eh
Thermal correction to Enthalpy 0.264321 Eh
Thermal correction to Gibbs Free Energy 0.192231 Eh
Sum of electronic and zero-point Energies -1910.050484 Eh
Sum of electronic and thermal Energies -1910.031221 Eh
Sum of electronic and thermal Enthalpies -1910.030277 Eh
Sum of electronic and thermal Free Energies -1910.102367 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6992 -1.6566 -2.2163 3.2471

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6038 -134.9544 -118.7468 -5.4456 -2.3748 -2.1775

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