GENERAL INFO

Title: 000269079
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163901
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H8BrNO
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: -642.759553867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0365 -3.2095 -0.0016 3.2097

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5543 -97.0780 -106.4284 -11.7100 -0.0015 -0.0070

JOB |

Energies

Energy Value Units
SCF Done: -642.759553402 Eh
Zero-point correction 0.174259 Eh
Thermal correction to Energy 0.186387 Eh
Thermal correction to Enthalpy 0.187331 Eh
Thermal correction to Gibbs Free Energy 0.134684 Eh
Sum of electronic and zero-point Energies -642.585295 Eh
Sum of electronic and thermal Energies -642.573166 Eh
Sum of electronic and thermal Enthalpies -642.572222 Eh
Sum of electronic and thermal Free Energies -642.624869 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0333 -3.2095 0.0016 3.2097

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6023 -96.9326 -106.4284 15.1286 -0.0032 0.0066

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