GENERAL INFO

Title: 000115174
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93933
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: -1661.18519900 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0955 1.5229 -0.9509 6.3544

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8700 -118.5755 -120.1844 -0.1147 -6.9126 7.3258

JOB |

Energies

Energy Value Units
SCF Done: -1661.18521663 Eh
Zero-point correction 0.179306 Eh
Thermal correction to Energy 0.195850 Eh
Thermal correction to Enthalpy 0.196794 Eh
Thermal correction to Gibbs Free Energy 0.132698 Eh
Sum of electronic and zero-point Energies -1661.005910 Eh
Sum of electronic and thermal Energies -1660.989366 Eh
Sum of electronic and thermal Enthalpies -1660.988422 Eh
Sum of electronic and thermal Free Energies -1661.052518 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1563 1.5752 0.0596 6.3549

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9972 -126.5995 -112.6513 5.3902 -2.4308 -0.2229

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