GENERAL INFO

Title: 000156687
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95430
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -681.952593533 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1294 0.3524 1.1516 2.4463

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2637 -107.0816 -101.0060 4.6363 -9.7327 3.7106

JOB |

Energies

Energy Value Units
SCF Done: -681.952574881 Eh
Zero-point correction 0.200190 Eh
Thermal correction to Energy 0.213898 Eh
Thermal correction to Enthalpy 0.214842 Eh
Thermal correction to Gibbs Free Energy 0.155784 Eh
Sum of electronic and zero-point Energies -681.752385 Eh
Sum of electronic and thermal Energies -681.738677 Eh
Sum of electronic and thermal Enthalpies -681.737733 Eh
Sum of electronic and thermal Free Energies -681.796791 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1918 0.7024 0.8293 2.4464

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1196 -101.0780 -104.0475 8.9764 -2.2832 4.1982

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