GENERAL INFO

Title: 000299399
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188089
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11BrN2O
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: -585.020000916 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7811 3.9668 -1.5278 4.6089

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0403 -89.2315 -97.2610 2.7490 -8.1228 0.3749

JOB |

Energies

Energy Value Units
SCF Done: -585.019972081 Eh
Zero-point correction 0.192257 Eh
Thermal correction to Energy 0.206073 Eh
Thermal correction to Enthalpy 0.207017 Eh
Thermal correction to Gibbs Free Energy 0.148137 Eh
Sum of electronic and zero-point Energies -584.827715 Eh
Sum of electronic and thermal Energies -584.813899 Eh
Sum of electronic and thermal Enthalpies -584.812955 Eh
Sum of electronic and thermal Free Energies -584.871836 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1686 1.0132 4.3411 4.6084

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1996 -92.9924 -86.5558 10.0932 2.1524 1.8466

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