GENERAL INFO

Title: 000038712
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24745
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 Br 1 N 1 O 2
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: -644.111664143 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3044 -0.3557 1.3952 1.4717

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8768 -80.9065 -98.8871 3.5370 2.2195 8.2707

JOB |

Energies

Energy Value Units
SCF Done: -644.111593793 Eh
Zero-point correction 0.205138 Eh
Thermal correction to Energy 0.220462 Eh
Thermal correction to Enthalpy 0.221406 Eh
Thermal correction to Gibbs Free Energy 0.160214 Eh
Sum of electronic and zero-point Energies -643.906455 Eh
Sum of electronic and thermal Energies -643.891132 Eh
Sum of electronic and thermal Enthalpies -643.890188 Eh
Sum of electronic and thermal Free Energies -643.951380 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2913 -0.3028 1.4104 1.4717

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1939 -81.1144 -99.9207 6.5375 1.5559 6.8121

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