GENERAL INFO

Title: 000117637
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89409
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 3 Cl 2 N 1 O 3
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: -1468.16980102 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0598 -3.9979 -0.1853 4.0026

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7225 -85.4062 -86.5961 -1.8244 1.4616 0.8823

JOB |

Energies

Energy Value Units
SCF Done: -1468.16979306 Eh
Zero-point correction 0.089934 Eh
Thermal correction to Energy 0.101456 Eh
Thermal correction to Enthalpy 0.102400 Eh
Thermal correction to Gibbs Free Energy 0.049964 Eh
Sum of electronic and zero-point Energies -1468.079859 Eh
Sum of electronic and thermal Energies -1468.068337 Eh
Sum of electronic and thermal Enthalpies -1468.067393 Eh
Sum of electronic and thermal Free Energies -1468.119829 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3312 -3.9758 -0.3247 4.0028

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1261 -84.5486 -86.5338 -1.5086 1.0632 0.6818

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