GENERAL INFO

Title: 000072749
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45762
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 28 H 20 Cl 2 N 2 O 2
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: -2257.19273490 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0088 8.3704 -0.2432 8.3739

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.7078 -212.9454 -211.5120 -0.0226 -0.0002 -6.6876

JOB |

Energies

Energy Value Units
SCF Done: -2257.19272486 Eh
Zero-point correction 0.402192 Eh
Thermal correction to Energy 0.431663 Eh
Thermal correction to Enthalpy 0.432607 Eh
Thermal correction to Gibbs Free Energy 0.336420 Eh
Sum of electronic and zero-point Energies -2256.790533 Eh
Sum of electronic and thermal Energies -2256.761062 Eh
Sum of electronic and thermal Enthalpies -2256.760118 Eh
Sum of electronic and thermal Free Energies -2256.856305 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3738 0.0016 -0.0167 8.3738

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.8007 -182.7096 -211.9269 0.0127 -6.4674 0.0072

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