GENERAL INFO

Title: 000246650
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151568
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16BrNO4
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: -872.935548378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2204 -1.7701 1.3316 5.6709

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8157 -111.4479 -124.0736 -1.5425 -11.6222 4.2053

JOB |

Energies

Energy Value Units
SCF Done: -872.935478190 Eh
Zero-point correction 0.270760 Eh
Thermal correction to Energy 0.291342 Eh
Thermal correction to Enthalpy 0.292286 Eh
Thermal correction to Gibbs Free Energy 0.217004 Eh
Sum of electronic and zero-point Energies -872.664718 Eh
Sum of electronic and thermal Energies -872.644136 Eh
Sum of electronic and thermal Enthalpies -872.643192 Eh
Sum of electronic and thermal Free Energies -872.718474 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1558 1.2607 -1.9980 5.6713

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7871 -109.1959 -124.7595 -1.8546 -10.8108 -4.9802

Report data Creative Commons License
This HTML file Creative Commons License