GENERAL INFO

Title: 000293204
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190831
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H18Cl2O4
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: -2220.70668700 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1270 5.8275 1.9438 6.1445

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.4044 -188.5885 -214.6782 -1.6640 0.7958 -5.0707

JOB |

Energies

Energy Value Units
SCF Done: -2220.70660428 Eh
Zero-point correction 0.365574 Eh
Thermal correction to Energy 0.393026 Eh
Thermal correction to Enthalpy 0.393970 Eh
Thermal correction to Gibbs Free Energy 0.306069 Eh
Sum of electronic and zero-point Energies -2220.341030 Eh
Sum of electronic and thermal Energies -2220.313579 Eh
Sum of electronic and thermal Enthalpies -2220.312634 Eh
Sum of electronic and thermal Free Energies -2220.400535 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0312 5.2869 -3.1316 6.1449

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.3493 -186.7084 -216.4368 2.3012 0.3723 -0.3165

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