GENERAL INFO

Title: 000028666
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22906
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 Br 1 I 1 N 1 O 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: -463.275022211 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5454 -0.4165 -0.0423 0.6876

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1084 -93.5567 -97.4289 7.5048 -0.0543 0.7645

JOB |

Energies

Energy Value Units
SCF Done: -463.275011743 Eh
Zero-point correction 0.132690 Eh
Thermal correction to Energy 0.144551 Eh
Thermal correction to Enthalpy 0.145495 Eh
Thermal correction to Gibbs Free Energy 0.089953 Eh
Sum of electronic and zero-point Energies -463.142321 Eh
Sum of electronic and thermal Energies -463.130461 Eh
Sum of electronic and thermal Enthalpies -463.129517 Eh
Sum of electronic and thermal Free Energies -463.185059 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6050 -0.3268 -0.0035 0.6877

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4776 -96.6177 -97.3704 -6.4429 -0.0382 0.0334

Report data Creative Commons License
This HTML file Creative Commons License