GENERAL INFO

Title: 000041254
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27510
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 11 Br 1 I 1 N 1
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: -276.315774776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0040 2.1599 -1.9880 2.9355

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5943 -73.4729 -75.7997 -0.8713 0.1102 0.7385

JOB |

Energies

Energy Value Units
SCF Done: -276.315729237 Eh
Zero-point correction 0.154612 Eh
Thermal correction to Energy 0.165923 Eh
Thermal correction to Enthalpy 0.166867 Eh
Thermal correction to Gibbs Free Energy 0.112213 Eh
Sum of electronic and zero-point Energies -276.161117 Eh
Sum of electronic and thermal Energies -276.149806 Eh
Sum of electronic and thermal Enthalpies -276.148862 Eh
Sum of electronic and thermal Free Energies -276.203517 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1318 2.9170 0.3062 2.9360

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3542 -71.0676 -73.8226 -3.3190 -0.6878 0.9492

Report data Creative Commons License
This HTML file Creative Commons License