GENERAL INFO

Title: 000151787
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99205
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 16 Cl 2 O 1
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: -1994.08897186 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8848 0.0011 -1.3880 4.1253

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.5329 -176.0917 -176.0824 -0.0005 -9.9513 -0.0091

JOB |

Energies

Energy Value Units
SCF Done: -1994.08896133 Eh
Zero-point correction 0.333248 Eh
Thermal correction to Energy 0.356286 Eh
Thermal correction to Enthalpy 0.357230 Eh
Thermal correction to Gibbs Free Energy 0.278194 Eh
Sum of electronic and zero-point Energies -1993.755714 Eh
Sum of electronic and thermal Energies -1993.732676 Eh
Sum of electronic and thermal Enthalpies -1993.731731 Eh
Sum of electronic and thermal Free Energies -1993.810767 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8594 -0.0004 -1.4577 4.1255

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.3722 -176.0916 -175.8553 0.0028 -10.3410 -0.0047

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