GENERAL INFO

Title: 000153426
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98240
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 6 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: -1866.25890429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0009 -0.0008 0.0012

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.3019 -145.7533 -139.8317 7.8577 0.0241 -0.0163

JOB |

Energies

Energy Value Units
SCF Done: -1866.25889857 Eh
Zero-point correction 0.174990 Eh
Thermal correction to Energy 0.192162 Eh
Thermal correction to Enthalpy 0.193106 Eh
Thermal correction to Gibbs Free Energy 0.130439 Eh
Sum of electronic and zero-point Energies -1866.083908 Eh
Sum of electronic and thermal Energies -1866.066737 Eh
Sum of electronic and thermal Enthalpies -1866.065792 Eh
Sum of electronic and thermal Free Energies -1866.128460 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0009 -0.0008 0.0012

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.3969 -145.6580 -139.8315 7.8416 0.0012 -0.0001

Report data Creative Commons License
This HTML file Creative Commons License