GENERAL INFO

Title: 000185610
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110985
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 8 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: -642.759320039 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9602 -1.2051 -0.0014 1.5409

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9462 -94.1267 -106.4359 -19.5544 -0.0056 -0.0055

JOB |

Energies

Energy Value Units
SCF Done: -642.759332946 Eh
Zero-point correction 0.174311 Eh
Thermal correction to Energy 0.186423 Eh
Thermal correction to Enthalpy 0.187367 Eh
Thermal correction to Gibbs Free Energy 0.134765 Eh
Sum of electronic and zero-point Energies -642.585022 Eh
Sum of electronic and thermal Energies -642.572910 Eh
Sum of electronic and thermal Enthalpies -642.571966 Eh
Sum of electronic and thermal Free Energies -642.624568 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2160 -0.9457 -0.0014 1.5404

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7776 -85.9373 -106.4345 -16.4698 -0.0084 -0.0044

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