GENERAL INFO

Title: 000270676
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172654
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11BrN2O
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: -699.213032585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0533 -0.6033 -0.2292 2.1523

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7760 -106.2697 -112.0240 -11.8565 1.5758 -1.9361

JOB |

Energies

Energy Value Units
SCF Done: -699.213063583 Eh
Zero-point correction 0.211099 Eh
Thermal correction to Energy 0.226309 Eh
Thermal correction to Enthalpy 0.227253 Eh
Thermal correction to Gibbs Free Energy 0.168807 Eh
Sum of electronic and zero-point Energies -699.001965 Eh
Sum of electronic and thermal Energies -698.986755 Eh
Sum of electronic and thermal Enthalpies -698.985811 Eh
Sum of electronic and thermal Free Energies -699.044257 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1258 0.1796 0.2842 2.1522

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7650 -100.2220 -112.2358 16.7845 -1.0273 -1.7668

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