GENERAL INFO

Title: 000170525
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102359
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10 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: -643.936638557 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2257 -1.9032 0.1404 1.9217

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0725 -91.8045 -105.5100 -16.3520 0.1558 1.9075

JOB |

Energies

Energy Value Units
SCF Done: -643.936627703 Eh
Zero-point correction 0.195145 Eh
Thermal correction to Energy 0.208552 Eh
Thermal correction to Enthalpy 0.209497 Eh
Thermal correction to Gibbs Free Energy 0.154012 Eh
Sum of electronic and zero-point Energies -643.741482 Eh
Sum of electronic and thermal Energies -643.728075 Eh
Sum of electronic and thermal Enthalpies -643.727131 Eh
Sum of electronic and thermal Free Energies -643.782616 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5637 -1.8365 0.0623 1.9221

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2496 -87.3478 -105.3589 -14.4272 -0.0359 2.2895

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