GENERAL INFO

Title: 000145838
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108330
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 8 Cl 2 N 2 O 4
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: -1753.20027090 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8377 -1.2343 3.6571 6.1888

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1416 -134.6565 -116.4206 -10.6649 -5.3945 -6.6361

JOB |

Energies

Energy Value Units
SCF Done: -1753.20030868 Eh
Zero-point correction 0.176813 Eh
Thermal correction to Energy 0.194874 Eh
Thermal correction to Enthalpy 0.195818 Eh
Thermal correction to Gibbs Free Energy 0.127165 Eh
Sum of electronic and zero-point Energies -1753.023495 Eh
Sum of electronic and thermal Energies -1753.005435 Eh
Sum of electronic and thermal Enthalpies -1753.004491 Eh
Sum of electronic and thermal Free Energies -1753.073144 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5123 0.9290 -2.6553 6.1886

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9553 -134.9166 -118.8965 8.5600 6.6915 -7.9709

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