GENERAL INFO

Title: 000178042
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104831
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 Cl 2 N 1 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: -1661.17738111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4135 2.6235 1.2808 2.9486

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3164 -118.3456 -116.7671 -3.0580 -9.4277 1.0156

JOB |

Energies

Energy Value Units
SCF Done: -1661.17738857 Eh
Zero-point correction 0.178762 Eh
Thermal correction to Energy 0.195643 Eh
Thermal correction to Enthalpy 0.196587 Eh
Thermal correction to Gibbs Free Energy 0.130598 Eh
Sum of electronic and zero-point Energies -1660.998626 Eh
Sum of electronic and thermal Energies -1660.981746 Eh
Sum of electronic and thermal Enthalpies -1660.980802 Eh
Sum of electronic and thermal Free Energies -1661.046791 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4166 2.3843 1.6842 2.9487

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9904 -118.9364 -116.4721 -2.4806 -10.5064 0.5738

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