GENERAL INFO

Title: 000043623
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28170
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -736.398480501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9034 3.0198 -0.7378 4.2536

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5220 -109.2633 -101.7778 -7.6512 -0.0180 -3.9185

JOB |

Energies

Energy Value Units
SCF Done: -736.398476511 Eh
Zero-point correction 0.221982 Eh
Thermal correction to Energy 0.238702 Eh
Thermal correction to Enthalpy 0.239647 Eh
Thermal correction to Gibbs Free Energy 0.173845 Eh
Sum of electronic and zero-point Energies -736.176495 Eh
Sum of electronic and thermal Energies -736.159774 Eh
Sum of electronic and thermal Enthalpies -736.158830 Eh
Sum of electronic and thermal Free Energies -736.224632 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5687 3.3459 -0.5491 4.2538

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9911 -110.2140 -102.1237 -14.3931 -0.1553 -4.4183

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