GENERAL INFO

Title: 000156720
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95406
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 11 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: -2435.66467641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1132 4.4843 -0.8754 4.5704

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.7073 -140.9599 -178.4964 -7.3291 -11.6383 22.7667

JOB |

Energies

Energy Value Units
SCF Done: -2435.66463198 Eh
Zero-point correction 0.238070 Eh
Thermal correction to Energy 0.263439 Eh
Thermal correction to Enthalpy 0.264383 Eh
Thermal correction to Gibbs Free Energy 0.179204 Eh
Sum of electronic and zero-point Energies -2435.426562 Eh
Sum of electronic and thermal Energies -2435.401193 Eh
Sum of electronic and thermal Enthalpies -2435.400249 Eh
Sum of electronic and thermal Free Energies -2435.485428 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3803 -0.0851 -1.3000 4.5699

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1698 -172.8313 -180.0051 1.5525 21.7071 10.8495

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