GENERAL INFO

Title: 000035048
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26770
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 12 Br 3 N 5
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: -929.623977469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0062 4.4267 0.6999 4.4816

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.5637 -156.0351 -173.9818 -0.0103 0.0186 0.6758

JOB |

Energies

Energy Value Units
SCF Done: -929.623899890 Eh
Zero-point correction 0.252863 Eh
Thermal correction to Energy 0.274801 Eh
Thermal correction to Enthalpy 0.275745 Eh
Thermal correction to Gibbs Free Energy 0.195967 Eh
Sum of electronic and zero-point Energies -929.371036 Eh
Sum of electronic and thermal Energies -929.349099 Eh
Sum of electronic and thermal Enthalpies -929.348155 Eh
Sum of electronic and thermal Free Energies -929.427933 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0053 4.4811 -0.0976 4.4821

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.5624 -145.3261 -173.8193 -0.0015 0.0038 1.2198

Report data Creative Commons License
This HTML file Creative Commons License