GENERAL INFO

Title: 000148926
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79913
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 32 H 23 Br 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: -1545.55090056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4896 -0.4817 -0.1452 1.5723

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.9177 -198.5097 -219.9226 -16.0498 -3.1636 -7.0834

JOB |

Energies

Energy Value Units
SCF Done: -1545.55081764 Eh
Zero-point correction 0.458896 Eh
Thermal correction to Energy 0.489325 Eh
Thermal correction to Enthalpy 0.490269 Eh
Thermal correction to Gibbs Free Energy 0.391950 Eh
Sum of electronic and zero-point Energies -1545.091921 Eh
Sum of electronic and thermal Energies -1545.061493 Eh
Sum of electronic and thermal Enthalpies -1545.060549 Eh
Sum of electronic and thermal Free Energies -1545.158867 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5088 0.3663 -0.2552 1.5735

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.3886 -199.3982 -220.4052 -15.6206 6.2173 4.4146

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