GENERAL INFO

Title: 000266610
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165774
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H11BrN2O5
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: -1151.90449357 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2573 1.1889 -2.7912 3.2841

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8306 -165.5490 -151.0107 -36.8668 3.6215 1.0877

JOB |

Energies

Energy Value Units
SCF Done: -1151.90454488 Eh
Zero-point correction 0.250164 Eh
Thermal correction to Energy 0.270983 Eh
Thermal correction to Enthalpy 0.271927 Eh
Thermal correction to Gibbs Free Energy 0.196934 Eh
Sum of electronic and zero-point Energies -1151.654380 Eh
Sum of electronic and thermal Energies -1151.633562 Eh
Sum of electronic and thermal Enthalpies -1151.632618 Eh
Sum of electronic and thermal Free Energies -1151.707611 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5545 0.3366 -2.8733 3.2842

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.3694 -140.4989 -149.3118 -37.5260 6.4991 -2.1122

Report data Creative Commons License
This HTML file Creative Commons License