GENERAL INFO

Title: 000124577
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90713
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -812.595075529 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7525 -2.2108 0.1663 7.1072

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5414 -108.1723 -112.3797 -2.3123 -0.9479 4.3163

JOB |

Energies

Energy Value Units
SCF Done: -812.595061863 Eh
Zero-point correction 0.231836 Eh
Thermal correction to Energy 0.250384 Eh
Thermal correction to Enthalpy 0.251328 Eh
Thermal correction to Gibbs Free Energy 0.184405 Eh
Sum of electronic and zero-point Energies -812.363226 Eh
Sum of electronic and thermal Energies -812.344678 Eh
Sum of electronic and thermal Enthalpies -812.343734 Eh
Sum of electronic and thermal Free Energies -812.410657 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0419 0.9295 0.2483 7.1073

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6651 -107.8587 -112.1940 2.9499 0.2386 -4.4265

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