GENERAL INFO

Title: 000190570
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114300
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 Br 1 N 1 O 5
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: -1100.32125989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9987 -0.9433 0.9563 1.6738

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.6810 -165.4458 -129.6425 2.8758 10.8746 -6.2064

JOB |

Energies

Energy Value Units
SCF Done: -1100.32118843 Eh
Zero-point correction 0.298617 Eh
Thermal correction to Energy 0.321812 Eh
Thermal correction to Enthalpy 0.322756 Eh
Thermal correction to Gibbs Free Energy 0.241867 Eh
Sum of electronic and zero-point Energies -1100.022572 Eh
Sum of electronic and thermal Energies -1099.999377 Eh
Sum of electronic and thermal Enthalpies -1099.998432 Eh
Sum of electronic and thermal Free Energies -1100.079321 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8773 -0.5959 -1.2947 1.6736

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.6376 -151.8770 -136.3201 -8.3513 -0.7099 -17.4253

Report data Creative Commons License
This HTML file Creative Commons License