GENERAL INFO

Title: 000096556
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64209
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 Br 1 N 2 O 1
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: -546.996148264 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4249 1.7940 -0.8184 2.0172

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7408 -83.4860 -89.6305 -7.2988 -3.6161 -4.3627

JOB |

Energies

Energy Value Units
SCF Done: -546.996104437 Eh
Zero-point correction 0.188208 Eh
Thermal correction to Energy 0.201068 Eh
Thermal correction to Enthalpy 0.202013 Eh
Thermal correction to Gibbs Free Energy 0.144752 Eh
Sum of electronic and zero-point Energies -546.807897 Eh
Sum of electronic and thermal Energies -546.795036 Eh
Sum of electronic and thermal Enthalpies -546.794092 Eh
Sum of electronic and thermal Free Energies -546.851353 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6547 -1.6329 0.9864 2.0169

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8654 -82.6235 -88.6461 9.8209 2.4385 -4.0314

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