GENERAL INFO

Title: 000278032
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177271
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H8Br2N2O
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: -710.830676105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6017 -4.6222 -0.0045 6.5223

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0160 -111.5468 -128.1196 -1.7359 -0.0019 -0.0166

JOB |

Energies

Energy Value Units
SCF Done: -710.830620253 Eh
Zero-point correction 0.180356 Eh
Thermal correction to Energy 0.195661 Eh
Thermal correction to Enthalpy 0.196606 Eh
Thermal correction to Gibbs Free Energy 0.136084 Eh
Sum of electronic and zero-point Energies -710.650265 Eh
Sum of electronic and thermal Energies -710.634959 Eh
Sum of electronic and thermal Enthalpies -710.634015 Eh
Sum of electronic and thermal Free Energies -710.694536 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1968 -4.9928 0.0047 6.5223

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5379 -112.7573 -128.1195 3.2138 0.0022 0.0202

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