GENERAL INFO

Title: 000042439
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31872
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 6 Br 1 N 1 O 1
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: -527.301226656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2326 1.4401 -0.8473 2.7886

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8805 -79.4571 -86.2303 2.8612 -2.9670 -1.1644

JOB |

Energies

Energy Value Units
SCF Done: -527.301241224 Eh
Zero-point correction 0.130947 Eh
Thermal correction to Energy 0.141852 Eh
Thermal correction to Enthalpy 0.142797 Eh
Thermal correction to Gibbs Free Energy 0.092653 Eh
Sum of electronic and zero-point Energies -527.170294 Eh
Sum of electronic and thermal Energies -527.159389 Eh
Sum of electronic and thermal Enthalpies -527.158445 Eh
Sum of electronic and thermal Free Energies -527.208588 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9178 1.8504 0.8218 2.7888

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0565 -81.1061 -86.0436 -9.3378 -3.6855 0.9422

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