GENERAL INFO

Title: 000065620
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38398
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 7 Br 2 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: -541.319808893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0266 0.7080 0.0000 1.2471

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5519 -99.8529 -102.8576 -7.2870 -0.0002 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -541.319834464 Eh
Zero-point correction 0.143088 Eh
Thermal correction to Energy 0.156100 Eh
Thermal correction to Enthalpy 0.157045 Eh
Thermal correction to Gibbs Free Energy 0.101470 Eh
Sum of electronic and zero-point Energies -541.176746 Eh
Sum of electronic and thermal Energies -541.163734 Eh
Sum of electronic and thermal Enthalpies -541.162790 Eh
Sum of electronic and thermal Free Energies -541.218365 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2341 0.1821 0.0000 1.2475

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1264 -102.8895 -102.8577 -2.3636 -0.0004 -0.0001

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