GENERAL INFO

Title: 000259925
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159882
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H7Br2NO
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: -655.506779994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5333 6.5899 0.0691 6.6118

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0082 -105.4146 -121.0756 -3.7146 -0.0261 0.2156

JOB |

Energies

Energy Value Units
SCF Done: -655.506791542 Eh
Zero-point correction 0.162394 Eh
Thermal correction to Energy 0.176961 Eh
Thermal correction to Enthalpy 0.177905 Eh
Thermal correction to Gibbs Free Energy 0.118812 Eh
Sum of electronic and zero-point Energies -655.344397 Eh
Sum of electronic and thermal Energies -655.329831 Eh
Sum of electronic and thermal Enthalpies -655.328887 Eh
Sum of electronic and thermal Free Energies -655.387980 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3803 6.6007 0.0111 6.6116

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1556 -103.3348 -121.0785 3.5192 0.0226 0.0404

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