GENERAL INFO

Title: 000059676
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37568
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -529.736126049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3459 0.6646 2.3963 3.4186

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0596 -82.8030 -82.4065 5.6354 -3.3497 12.6004

JOB |

Energies

Energy Value Units
SCF Done: -529.736133090 Eh
Zero-point correction 0.175874 Eh
Thermal correction to Energy 0.188364 Eh
Thermal correction to Enthalpy 0.189308 Eh
Thermal correction to Gibbs Free Energy 0.135044 Eh
Sum of electronic and zero-point Energies -529.560259 Eh
Sum of electronic and thermal Energies -529.547770 Eh
Sum of electronic and thermal Enthalpies -529.546825 Eh
Sum of electronic and thermal Free Energies -529.601089 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2870 -0.6906 -2.4457 3.4189

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4338 -77.9142 -82.7710 -3.0796 -11.1617 -9.0781

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