GENERAL INFO

Title: 000180990
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106445
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 22 Br 1 Cl 1 O 4
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: -1738.41151158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7817 -2.0789 2.0974 3.4490

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.3920 -181.6430 -198.9208 -9.9860 -3.2698 0.2383

JOB |

Energies

Energy Value Units
SCF Done: -1738.41146337 Eh
Zero-point correction 0.402460 Eh
Thermal correction to Energy 0.431925 Eh
Thermal correction to Enthalpy 0.432869 Eh
Thermal correction to Gibbs Free Energy 0.335993 Eh
Sum of electronic and zero-point Energies -1738.009004 Eh
Sum of electronic and thermal Energies -1737.979538 Eh
Sum of electronic and thermal Enthalpies -1737.978594 Eh
Sum of electronic and thermal Free Energies -1738.075470 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3226 1.9982 -1.5793 3.4470

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.9672 -183.7523 -196.2436 10.7013 5.1788 1.5411

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