GENERAL INFO

Title: 000280503
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176602
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C27H15Cl2NO2
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: -2161.43135500 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7890 -0.4311 -0.6428 1.9492

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.9686 -203.7849 -205.1334 -1.0604 1.3038 16.6042

JOB |

Energies

Energy Value Units
SCF Done: -2161.43133581 Eh
Zero-point correction 0.337787 Eh
Thermal correction to Energy 0.362758 Eh
Thermal correction to Enthalpy 0.363702 Eh
Thermal correction to Gibbs Free Energy 0.280576 Eh
Sum of electronic and zero-point Energies -2161.093549 Eh
Sum of electronic and thermal Energies -2161.068578 Eh
Sum of electronic and thermal Enthalpies -2161.067634 Eh
Sum of electronic and thermal Free Energies -2161.150760 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7979 0.1478 -0.7372 1.9488

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.0500 -214.0807 -194.8449 0.4286 -0.9004 -13.5787

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