GENERAL INFO

Title: 000150074
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100181
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 14 Cl 4 N 2 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: -3096.31383103 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7798 0.6491 0.6758 1.2191

Quadrupole moment

XX YY ZZ XY XZ YZ
-236.4302 -218.3004 -215.0078 -10.7045 6.0056 0.3418

JOB |

Energies

Energy Value Units
SCF Done: -3096.31379180 Eh
Zero-point correction 0.317973 Eh
Thermal correction to Energy 0.346050 Eh
Thermal correction to Enthalpy 0.346994 Eh
Thermal correction to Gibbs Free Energy 0.254478 Eh
Sum of electronic and zero-point Energies -3095.995818 Eh
Sum of electronic and thermal Energies -3095.967742 Eh
Sum of electronic and thermal Enthalpies -3095.966798 Eh
Sum of electronic and thermal Free Energies -3096.059314 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8008 0.6894 -0.6084 1.2193

Quadrupole moment

XX YY ZZ XY XZ YZ
-236.4705 -218.4670 -214.8006 10.4297 6.3195 -0.4231

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