GENERAL INFO

Title: 000275553
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173683
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H5BrN2O2
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: -542.320968957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4528 0.6556 -0.9505 3.6408

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3027 -71.8669 -78.9907 1.1590 1.8315 3.3538

JOB |

Energies

Energy Value Units
SCF Done: -542.320985319 Eh
Zero-point correction 0.108432 Eh
Thermal correction to Energy 0.119723 Eh
Thermal correction to Enthalpy 0.120667 Eh
Thermal correction to Gibbs Free Energy 0.069369 Eh
Sum of electronic and zero-point Energies -542.212554 Eh
Sum of electronic and thermal Energies -542.201263 Eh
Sum of electronic and thermal Enthalpies -542.200318 Eh
Sum of electronic and thermal Free Energies -542.251617 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4703 0.7751 0.7819 3.6407

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0009 -72.7352 -77.9549 0.2328 1.9618 -4.0566

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