GENERAL INFO

Title: 000268296
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164510
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8BrNO
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: -528.575787205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2347 -0.5314 1.5739 4.5489

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1755 -87.4103 -87.0372 -10.8500 3.9045 -6.5876

JOB |

Energies

Energy Value Units
SCF Done: -528.575801476 Eh
Zero-point correction 0.156272 Eh
Thermal correction to Energy 0.166964 Eh
Thermal correction to Enthalpy 0.167908 Eh
Thermal correction to Gibbs Free Energy 0.118077 Eh
Sum of electronic and zero-point Energies -528.419529 Eh
Sum of electronic and thermal Energies -528.408838 Eh
Sum of electronic and thermal Enthalpies -528.407893 Eh
Sum of electronic and thermal Free Energies -528.457725 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1798 -4.1079 1.5565 4.5486

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1182 -93.5089 -84.7919 12.2275 6.4010 2.3318

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