GENERAL INFO

Title: 000156728
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95398
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 15 Cl 2 N 2 O 7 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: -2514.18171300 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6567 4.9054 -0.3206 5.5878

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.8962 -147.3843 -188.0916 -2.4601 0.7763 29.5888

JOB |

Energies

Energy Value Units
SCF Done: -2514.18165262 Eh
Zero-point correction 0.291765 Eh
Thermal correction to Energy 0.320216 Eh
Thermal correction to Enthalpy 0.321160 Eh
Thermal correction to Gibbs Free Energy 0.228240 Eh
Sum of electronic and zero-point Energies -2513.889888 Eh
Sum of electronic and thermal Energies -2513.861437 Eh
Sum of electronic and thermal Enthalpies -2513.860493 Eh
Sum of electronic and thermal Free Energies -2513.953412 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1723 -1.0399 -1.8403 5.5875

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1119 -183.8184 -197.3622 5.7252 22.7117 7.2085

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