GENERAL INFO

Title: 000045036
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28420
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 Br 2 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: -597.789959806 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9040 3.6650 1.1458 3.9449

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5198 -111.3813 -109.6764 -3.2210 -3.7106 -0.7246

JOB |

Energies

Energy Value Units
SCF Done: -597.789945276 Eh
Zero-point correction 0.182618 Eh
Thermal correction to Energy 0.197023 Eh
Thermal correction to Enthalpy 0.197967 Eh
Thermal correction to Gibbs Free Energy 0.138874 Eh
Sum of electronic and zero-point Energies -597.607328 Eh
Sum of electronic and thermal Energies -597.592923 Eh
Sum of electronic and thermal Enthalpies -597.591979 Eh
Sum of electronic and thermal Free Energies -597.651071 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5932 3.7296 -1.1398 3.9447

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2555 -113.5408 -109.7672 4.6792 -4.4703 1.3443

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