GENERAL INFO

Title: 000267224
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165284
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: -697.969553210 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3927 0.1834 -0.0243 5.3958

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1965 -86.2810 -114.1969 0.3131 0.1425 -0.0118

JOB |

Energies

Energy Value Units
SCF Done: -697.969538731 Eh
Zero-point correction 0.188256 Eh
Thermal correction to Energy 0.202462 Eh
Thermal correction to Enthalpy 0.203406 Eh
Thermal correction to Gibbs Free Energy 0.146749 Eh
Sum of electronic and zero-point Energies -697.781282 Eh
Sum of electronic and thermal Energies -697.767077 Eh
Sum of electronic and thermal Enthalpies -697.766133 Eh
Sum of electronic and thermal Free Energies -697.822790 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3959 -0.0304 0.0260 5.3960

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4845 -86.2627 -114.1968 -0.2543 0.1780 0.0048

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