GENERAL INFO

Title: 000034495
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21204
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 Br 1 N 1 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: -491.673770185 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1040 -4.7600 -1.6979 5.4742

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3080 -74.2360 -82.2300 -9.5231 -4.8423 -3.0492

JOB |

Energies

Energy Value Units
SCF Done: -491.673764984 Eh
Zero-point correction 0.170140 Eh
Thermal correction to Energy 0.181877 Eh
Thermal correction to Enthalpy 0.182821 Eh
Thermal correction to Gibbs Free Energy 0.130039 Eh
Sum of electronic and zero-point Energies -491.503625 Eh
Sum of electronic and thermal Energies -491.491888 Eh
Sum of electronic and thermal Enthalpies -491.490944 Eh
Sum of electronic and thermal Free Energies -491.543726 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4479 4.7424 1.2187 5.4743

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0688 -73.2123 -81.0452 3.7783 2.6798 -2.2878

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