GENERAL INFO

Title: 000282645
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177769
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: -655.535820866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0934 -2.9330 -0.0073 2.9345

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8007 -116.7151 -120.7552 -14.9784 -0.0169 -0.0273

JOB |

Energies

Energy Value Units
SCF Done: -655.535863143 Eh
Zero-point correction 0.164040 Eh
Thermal correction to Energy 0.177765 Eh
Thermal correction to Enthalpy 0.178709 Eh
Thermal correction to Gibbs Free Energy 0.121433 Eh
Sum of electronic and zero-point Energies -655.371823 Eh
Sum of electronic and thermal Energies -655.358098 Eh
Sum of electronic and thermal Enthalpies -655.357154 Eh
Sum of electronic and thermal Free Energies -655.414431 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4694 -2.8966 0.0063 2.9344

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6662 -109.4331 -120.7561 18.0790 -0.0224 0.0276

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