GENERAL INFO

Title: 000116600
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93510
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 16 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: -2178.68530250 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 1.6834 2.1266 2.7123

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.2262 -193.7455 -203.2213 -0.0044 -0.0003 -8.8994

JOB |

Energies

Energy Value Units
SCF Done: -2178.68533129 Eh
Zero-point correction 0.348694 Eh
Thermal correction to Energy 0.374144 Eh
Thermal correction to Enthalpy 0.375088 Eh
Thermal correction to Gibbs Free Energy 0.290850 Eh
Sum of electronic and zero-point Energies -2178.336637 Eh
Sum of electronic and thermal Energies -2178.311187 Eh
Sum of electronic and thermal Enthalpies -2178.310243 Eh
Sum of electronic and thermal Free Energies -2178.394481 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 1.7993 -2.0293 2.7121

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.2251 -193.1505 -201.9353 -0.0028 0.0045 8.3448

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