GENERAL INFO

Title: 000008532
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8637
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 28 H 12 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: -2402.74989827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0008 0.0008

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.7332 -233.2437 -221.6361 -31.5727 0.0161 -0.0135

JOB |

Energies

Energy Value Units
SCF Done: -2402.74989543 Eh
Zero-point correction 0.326305 Eh
Thermal correction to Energy 0.352889 Eh
Thermal correction to Enthalpy 0.353833 Eh
Thermal correction to Gibbs Free Energy 0.269213 Eh
Sum of electronic and zero-point Energies -2402.423590 Eh
Sum of electronic and thermal Energies -2402.397006 Eh
Sum of electronic and thermal Enthalpies -2402.396062 Eh
Sum of electronic and thermal Free Energies -2402.480682 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0008 0.0008

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.9027 -233.0745 -221.6361 31.7261 -0.0161 -0.0136

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