GENERAL INFO

Title: 000058527
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35322
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 13 Br 1 N 2 O 3
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: -964.896827140 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7929 -1.3500 -1.2278 3.3362

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1660 -145.8253 -136.4043 1.3981 12.7101 -6.6696

JOB |

Energies

Energy Value Units
SCF Done: -964.896836970 Eh
Zero-point correction 0.259930 Eh
Thermal correction to Energy 0.279101 Eh
Thermal correction to Enthalpy 0.280045 Eh
Thermal correction to Gibbs Free Energy 0.207809 Eh
Sum of electronic and zero-point Energies -964.636907 Eh
Sum of electronic and thermal Energies -964.617736 Eh
Sum of electronic and thermal Enthalpies -964.616792 Eh
Sum of electronic and thermal Free Energies -964.689028 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4585 1.8714 1.2584 3.3361

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0696 -143.8736 -137.1181 2.2882 -8.6542 -11.1474

Report data Creative Commons License
This HTML file Creative Commons License