GENERAL INFO

Title: 000086425
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58614
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 11 Br 1 N 2 O 3
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: -1001.64225235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0490 3.3879 0.3642 6.9427

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.0533 -142.1593 -142.9990 11.7499 -4.4966 4.0591

JOB |

Energies

Energy Value Units
SCF Done: -1001.64211132 Eh
Zero-point correction 0.239145 Eh
Thermal correction to Energy 0.259125 Eh
Thermal correction to Enthalpy 0.260069 Eh
Thermal correction to Gibbs Free Energy 0.188604 Eh
Sum of electronic and zero-point Energies -1001.402966 Eh
Sum of electronic and thermal Energies -1001.382986 Eh
Sum of electronic and thermal Enthalpies -1001.382042 Eh
Sum of electronic and thermal Free Energies -1001.453507 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5983 4.1063 0.0100 6.9428

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.9149 -133.9756 -146.3131 8.1038 -9.6210 2.8155

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