GENERAL INFO

Title: 000089919
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57798
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 Br 2 N 2 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: -1093.13752292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1232 2.7325 -0.7379 3.0451

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.8692 -189.6288 -166.5273 -25.4268 6.1413 2.5377

JOB |

Energies

Energy Value Units
SCF Done: -1093.13748225 Eh
Zero-point correction 0.301994 Eh
Thermal correction to Energy 0.326252 Eh
Thermal correction to Enthalpy 0.327196 Eh
Thermal correction to Gibbs Free Energy 0.240380 Eh
Sum of electronic and zero-point Energies -1092.835488 Eh
Sum of electronic and thermal Energies -1092.811230 Eh
Sum of electronic and thermal Enthalpies -1092.810286 Eh
Sum of electronic and thermal Free Energies -1092.897103 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2616 -2.6676 -0.7521 3.0452

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.4481 -187.0548 -165.4383 -29.9248 -7.7897 -0.6965

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