GENERAL INFO

Title: 000270695
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172620
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11BrN2O
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: -737.298380299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7302 -5.6597 -0.7672 6.3305

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6499 -109.2697 -120.8186 -15.5368 5.2974 -5.2524

JOB |

Energies

Energy Value Units
SCF Done: -737.298379966 Eh
Zero-point correction 0.217890 Eh
Thermal correction to Energy 0.233262 Eh
Thermal correction to Enthalpy 0.234206 Eh
Thermal correction to Gibbs Free Energy 0.173513 Eh
Sum of electronic and zero-point Energies -737.080490 Eh
Sum of electronic and thermal Energies -737.065118 Eh
Sum of electronic and thermal Enthalpies -737.064174 Eh
Sum of electronic and thermal Free Energies -737.124867 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1978 -5.4338 -0.5646 6.3302

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2655 -108.1668 -117.8116 12.5652 9.5540 6.3291

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