GENERAL INFO

Title: 000269093
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163885
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H9BrN2O
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: -698.026623906 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6628 1.5088 0.0034 2.2453

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2491 -107.4396 -114.0934 13.4103 0.0994 -0.0041

JOB |

Energies

Energy Value Units
SCF Done: -698.026641376 Eh
Zero-point correction 0.189173 Eh
Thermal correction to Energy 0.203608 Eh
Thermal correction to Enthalpy 0.204552 Eh
Thermal correction to Gibbs Free Energy 0.147623 Eh
Sum of electronic and zero-point Energies -697.837468 Eh
Sum of electronic and thermal Energies -697.823034 Eh
Sum of electronic and thermal Enthalpies -697.822089 Eh
Sum of electronic and thermal Free Energies -697.879018 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3637 -1.7839 0.0052 2.2455

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9761 -102.1683 -114.0935 21.6204 -0.1188 -0.0239

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