GENERAL INFO

Title: 000123301
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91445
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 6 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: -602.488430621 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4567 0.0001 0.0002 3.4567

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5375 -96.3473 -90.5784 -0.0005 -0.0010 -6.1315

JOB |

Energies

Energy Value Units
SCF Done: -602.488431970 Eh
Zero-point correction 0.135162 Eh
Thermal correction to Energy 0.146789 Eh
Thermal correction to Enthalpy 0.147733 Eh
Thermal correction to Gibbs Free Energy 0.095448 Eh
Sum of electronic and zero-point Energies -602.353270 Eh
Sum of electronic and thermal Energies -602.341643 Eh
Sum of electronic and thermal Enthalpies -602.340699 Eh
Sum of electronic and thermal Free Energies -602.392984 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4566 -0.0001 0.0000 3.4566

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8542 -96.0529 -90.8728 -0.0009 0.0002 6.2616

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