GENERAL INFO

Title: 000075177
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49258
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 2 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: -1559.23041625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 -2.7348 0.0017 2.7348

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1631 -95.6633 -89.9045 -0.0016 -0.0089 -0.0129

JOB |

Energies

Energy Value Units
SCF Done: -1559.23041625 Eh
Zero-point correction 0.080906 Eh
Thermal correction to Energy 0.091483 Eh
Thermal correction to Enthalpy 0.092427 Eh
Thermal correction to Gibbs Free Energy 0.043106 Eh
Sum of electronic and zero-point Energies -1559.149510 Eh
Sum of electronic and thermal Energies -1559.138933 Eh
Sum of electronic and thermal Enthalpies -1559.137989 Eh
Sum of electronic and thermal Free Energies -1559.187311 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7348 -0.0012 0.0017 2.7348

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1167 -115.1631 -89.9045 0.0078 -0.0131 0.0089

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