GENERAL INFO

Title: 000050534
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32878
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 23 Br 1 Cl 1 N 3 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: -1639.58668060 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6221 -2.4917 0.5112 3.6531

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.4803 -190.7925 -192.8351 -34.7146 -11.8728 -1.9022

JOB |

Energies

Energy Value Units
SCF Done: -1639.58659276 Eh
Zero-point correction 0.411755 Eh
Thermal correction to Energy 0.439846 Eh
Thermal correction to Enthalpy 0.440790 Eh
Thermal correction to Gibbs Free Energy 0.347243 Eh
Sum of electronic and zero-point Energies -1639.174838 Eh
Sum of electronic and thermal Energies -1639.146747 Eh
Sum of electronic and thermal Enthalpies -1639.145803 Eh
Sum of electronic and thermal Free Energies -1639.239350 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6181 0.1329 -0.4883 3.6533

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.8035 -161.3427 -192.6602 -5.2578 -9.4102 -8.0215

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