GENERAL INFO

Title: 000196051
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118416
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 11 Br 1 I 3 N 1 O 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: -980.296864381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6958 0.3411 1.6050 4.9743

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.9167 -185.9162 -191.0175 12.4779 -8.2351 -1.5994

JOB |

Energies

Energy Value Units
SCF Done: -980.296866681 Eh
Zero-point correction 0.228276 Eh
Thermal correction to Energy 0.254008 Eh
Thermal correction to Enthalpy 0.254953 Eh
Thermal correction to Gibbs Free Energy 0.162936 Eh
Sum of electronic and zero-point Energies -980.068591 Eh
Sum of electronic and thermal Energies -980.042858 Eh
Sum of electronic and thermal Enthalpies -980.041914 Eh
Sum of electronic and thermal Free Energies -980.133931 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4992 0.8520 -1.9417 4.9738

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.6490 -189.5040 -190.3715 -12.9154 -8.7135 0.8818

Report data Creative Commons License
This HTML file Creative Commons License