GENERAL INFO

Title: 000151679
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99262
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 8 Br 1 N 3 O 4
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: -1053.55063006 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3276 1.4828 -2.5150 2.9379

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6815 -153.1474 -147.0053 -15.0879 -13.3507 -5.9829

JOB |

Energies

Energy Value Units
SCF Done: -1053.55065828 Eh
Zero-point correction 0.205116 Eh
Thermal correction to Energy 0.224140 Eh
Thermal correction to Enthalpy 0.225084 Eh
Thermal correction to Gibbs Free Energy 0.155448 Eh
Sum of electronic and zero-point Energies -1053.345542 Eh
Sum of electronic and thermal Energies -1053.326518 Eh
Sum of electronic and thermal Enthalpies -1053.325574 Eh
Sum of electronic and thermal Free Energies -1053.395210 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3319 0.1565 -2.9149 2.9379

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1319 -144.8856 -143.5946 -30.4886 -7.0834 0.2665

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