GENERAL INFO

Title: 000191176
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116270
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 24 Br 1 N 1 O 8
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: -1596.89184066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9119 4.0458 4.7735 6.9017

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.1286 -206.0260 -215.1856 -9.8073 7.8869 5.5055

JOB |

Energies

Energy Value Units
SCF Done: -1596.89182417 Eh
Zero-point correction 0.443716 Eh
Thermal correction to Energy 0.475132 Eh
Thermal correction to Enthalpy 0.476076 Eh
Thermal correction to Gibbs Free Energy 0.380651 Eh
Sum of electronic and zero-point Energies -1596.448108 Eh
Sum of electronic and thermal Energies -1596.416692 Eh
Sum of electronic and thermal Enthalpies -1596.415748 Eh
Sum of electronic and thermal Free Energies -1596.511173 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0505 -2.8623 -4.8008 6.9027

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.7215 -207.4392 -214.6125 7.8669 -7.4024 8.7777

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