GENERAL INFO

Title: 000087075
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57154
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 Br 1 N 1 O 2
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: -603.694094235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7499 4.9120 -0.9754 5.3048

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8373 -77.4620 -97.1126 -9.5589 -4.0909 5.3827

JOB |

Energies

Energy Value Units
SCF Done: -603.694117200 Eh
Zero-point correction 0.157528 Eh
Thermal correction to Energy 0.170413 Eh
Thermal correction to Enthalpy 0.171357 Eh
Thermal correction to Gibbs Free Energy 0.115594 Eh
Sum of electronic and zero-point Energies -603.536589 Eh
Sum of electronic and thermal Energies -603.523704 Eh
Sum of electronic and thermal Enthalpies -603.522760 Eh
Sum of electronic and thermal Free Energies -603.578523 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6367 3.7068 -1.0841 5.3049

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1697 -67.2474 -97.3728 -1.7146 -2.2933 5.6510

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