GENERAL INFO

Title: 000108692
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85820
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 15 Br 2 N 5 O 2
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: -1106.21320681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.2172 4.2612 -1.9991 11.2492

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.4431 -167.6447 -172.9542 26.4506 -12.1796 2.0760

JOB |

Energies

Energy Value Units
SCF Done: -1106.21316833 Eh
Zero-point correction 0.293668 Eh
Thermal correction to Energy 0.319312 Eh
Thermal correction to Enthalpy 0.320256 Eh
Thermal correction to Gibbs Free Energy 0.232244 Eh
Sum of electronic and zero-point Energies -1105.919500 Eh
Sum of electronic and thermal Energies -1105.893856 Eh
Sum of electronic and thermal Enthalpies -1105.892912 Eh
Sum of electronic and thermal Free Energies -1105.980924 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.2133 3.7535 2.8568 11.2500

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.0515 -172.4982 -168.7480 22.4291 22.0986 0.0036

Report data Creative Commons License
This HTML file Creative Commons License