GENERAL INFO

Title: 000154094
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97898
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 24 Br 1 N 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: -1070.82666200 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8952 -1.3752 0.7056 1.7861

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4868 -164.7063 -166.9420 5.2533 3.9385 -1.5807

JOB |

Energies

Energy Value Units
SCF Done: -1070.82662572 Eh
Zero-point correction 0.410869 Eh
Thermal correction to Energy 0.436883 Eh
Thermal correction to Enthalpy 0.437827 Eh
Thermal correction to Gibbs Free Energy 0.350698 Eh
Sum of electronic and zero-point Energies -1070.415756 Eh
Sum of electronic and thermal Energies -1070.389743 Eh
Sum of electronic and thermal Enthalpies -1070.388799 Eh
Sum of electronic and thermal Free Energies -1070.475928 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9493 1.2509 0.8516 1.7864

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6873 -164.3007 -166.5598 6.1661 -1.8144 2.2979

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