GENERAL INFO

Title: 000267727
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164984
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H14Cl2O2
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: -1877.75442317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3689 -3.9677 -0.3016 4.6309

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.0894 -149.0785 -153.3660 -12.9351 -14.0881 13.9490

JOB |

Energies

Energy Value Units
SCF Done: -1877.75441342 Eh
Zero-point correction 0.284000 Eh
Thermal correction to Energy 0.305915 Eh
Thermal correction to Enthalpy 0.306859 Eh
Thermal correction to Gibbs Free Energy 0.228956 Eh
Sum of electronic and zero-point Energies -1877.470414 Eh
Sum of electronic and thermal Energies -1877.448498 Eh
Sum of electronic and thermal Enthalpies -1877.447554 Eh
Sum of electronic and thermal Free Energies -1877.525457 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5973 2.6146 -1.2907 4.6306

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.3881 -131.1408 -161.0164 1.2897 4.4100 12.7601

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