GENERAL INFO

Title: 000270943
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172376
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H18Cl2O2
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: -1918.18648058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4104 -186.8906 -151.2002 -3.9962 0.0011 0.0072

JOB |

Energies

Energy Value Units
SCF Done: -1918.18646215 Eh
Zero-point correction 0.332004 Eh
Thermal correction to Energy 0.355397 Eh
Thermal correction to Enthalpy 0.356342 Eh
Thermal correction to Gibbs Free Energy 0.275641 Eh
Sum of electronic and zero-point Energies -1917.854458 Eh
Sum of electronic and thermal Energies -1917.831065 Eh
Sum of electronic and thermal Enthalpies -1917.830121 Eh
Sum of electronic and thermal Free Energies -1917.910821 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2281 -187.0746 -151.2003 2.1485 0.0009 -0.0072

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