GENERAL INFO

Title: 000198709
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119223
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 Br 1 N 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: -540.783921746 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7755 -0.8208 0.0152 1.1293

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9398 -73.4748 -89.7874 -3.4550 0.4221 -0.1872

JOB |

Energies

Energy Value Units
SCF Done: -540.783926265 Eh
Zero-point correction 0.144717 Eh
Thermal correction to Energy 0.155672 Eh
Thermal correction to Enthalpy 0.156616 Eh
Thermal correction to Gibbs Free Energy 0.107132 Eh
Sum of electronic and zero-point Energies -540.639209 Eh
Sum of electronic and thermal Energies -540.628255 Eh
Sum of electronic and thermal Enthalpies -540.627311 Eh
Sum of electronic and thermal Free Energies -540.676794 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4132 -1.0509 0.0073 1.1293

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1412 -71.0206 -89.7982 4.4964 -0.0253 -0.0134

Report data Creative Commons License
This HTML file Creative Commons License