GENERAL INFO

Title: 000183191
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113522
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 19 Cl 1 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: -1535.98065249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7626 -3.5840 -2.3918 5.1184

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.0559 -150.1719 -180.6516 2.9557 11.4031 -2.9172

JOB |

Energies

Energy Value Units
SCF Done: -1535.98054020 Eh
Zero-point correction 0.369663 Eh
Thermal correction to Energy 0.391061 Eh
Thermal correction to Enthalpy 0.392005 Eh
Thermal correction to Gibbs Free Energy 0.318370 Eh
Sum of electronic and zero-point Energies -1535.610877 Eh
Sum of electronic and thermal Energies -1535.589479 Eh
Sum of electronic and thermal Enthalpies -1535.588535 Eh
Sum of electronic and thermal Free Energies -1535.662170 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9370 -3.5623 -2.2092 5.1182

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.4951 -150.3446 -180.0171 4.2147 11.3768 -5.0938

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